Showing Compound 1,1'-Thiobis-1-propanethiol (FDB019950)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:42 UTC

Update date

2018-05-29 01:44:11 UTC

Primary ID

FDB019950

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

1,1'-Thiobis-1-propanethiol

Description

1,1'-Thiobis-1-propanethiol belongs to the class of organic compounds known as hemiacetals. Hemiacetals are compounds comprising the hemiacetal functional group, with the general formula R2C(OH)OR' ( R' not Hydrogen ). 1,1'-Thiobis-1-propanethiol is a garlic, green, and onion tasting compound. Based on a literature review very few articles have been published on 1,1'-Thiobis-1-propanethiol.

CAS Number

53897-60-2

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Bis(1-mercaptopropyl) sulfide	HMDB
1-[(1-Sulphanylpropyl)sulphanyl]propane-1-thiol	Generator

Predicted Properties

Property	Value	Source
Water Solubility	0.083 g/L	ALOGPS
logP	2.92	ALOGPS
logP	3.32	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	9.25	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	52.36 m³·mol⁻¹	ChemAxon
Polarizability	20.59 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C6H14S3

IUPAC name

1-[(1-sulfanylpropyl)sulfanyl]propane-1-thiol

InChI Identifier

InChI=1S/C6H14S3/c1-3-5(7)9-6(8)4-2/h5-8H,3-4H2,1-2H3

InChI Key

MPDULAQZHPFPOG-UHFFFAOYSA-N

Isomeric SMILES

CCC(S)SC(S)CC

Average Molecular Weight

182.37

Monoisotopic Molecular Weight

182.025762518

Classification

Description

Belongs to the class of organic compounds known as hemiacetals. Hemiacetals are compounds comprising the hemiacetal functional group, with the general formula R2C(OH)OR' ( R' not Hydrogen ).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Hemiacetals

Alternative Parents

Substituents

Hemiacetal
Dithiohemiacetal
Dialkylthioether
Sulfenyl compound
Thioether
Alkylthiol
Hydrocarbon derivative
Organosulfur compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Food

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 39.52%; H 7.74%; S 52.75%	DFC
Melting Point	Not Available
Boiling Point	Bp5 110°	DFC
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	n20D 1.5489	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	1,1'-Thiobis-1-propanethiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-004i-8900000000-416600ec606deded48c7	Spectrum
Predicted GC-MS	1,1'-Thiobis-1-propanethiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	1,1'-Thiobis-1-propanethiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a6r-6900000000-1d205338c3f6a8bcbd20	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0adi-9500000000-bbc5f6fe3dd538141fa3	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00b9-9100000000-f4c27462790a3f9a5229	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001j-2900000000-55ef58ba4537bca43ac0	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ac0-4900000000-c8ff12ba9315515b8bd7	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9200000000-2ffbb0496c84307b9abc	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-05cr-6900000000-4a67dac7968f2f74bcb0	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00e9-9100000000-ea98a656a68db50af86e	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-9200000000-7e7abd32b988efbc99d7	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-2900000000-a9fbc20cfebc9e860eba	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-056r-9500000000-ffd970cd25448a82cdb4	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004l-9100000000-e7e13bda981fe27f4a82	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

13245247

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

18185507

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB40235

CRC / DFC (Dictionary of Food Compounds) ID

MGY57-B:MGY57-B

EAFUS ID

344

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1593801

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
sulfurous	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
garlic	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
onion	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.