Showing Compound 2-Pentanethiol (FDB020872)

Record Information

Version

1.0

Creation date

2010-04-08 22:15:19 UTC

Update date

2025-11-19 02:34:14 UTC

Primary ID

FDB020872

Secondary Accession Numbers

FDB020873

Chemical Information

FooDB Name

2-Pentanethiol

Description

(s)-2-pentanethiol is a member of the class of compounds known as alkylthiols. Alkylthiols are organic compounds containing the thiol functional group linked to an alkyl chain (s)-2-pentanethiol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). (s)-2-pentanethiol can be found in fruits, which makes (s)-2-pentanethiol a potential biomarker for the consumption of this food product.

CAS Number

2084-19-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
1-Methylbutanethiol	biospider
1-Methylbutyl hydrosulfide	biospider
2-Mercaptopentane	db_source
2-Pentylthiol	biospider
Amyl mercaptan, sec-	biospider
Pentane-2-thiol	biospider
sec-Amyl mercaptan	db_source

Predicted Properties

Property	Value	Source
Water Solubility	0.64 g/L	ALOGPS
logP	3.07	ALOGPS
logP	2.37	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	10.09	ChemAxon
pKa (Strongest Basic)	-9.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	32.63 m³·mol⁻¹	ChemAxon
Polarizability	12.96 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C5H12S

IUPAC name

pentane-2-thiol

InChI Identifier

InChI=1S/C5H12S/c1-3-4-5(2)6/h5-6H,3-4H2,1-2H3

InChI Key

QUSTYFNPKBDELJ-UHFFFAOYSA-N

Isomeric SMILES

CCCC(C)S

Average Molecular Weight

104.214

Monoisotopic Molecular Weight

104.065971074

Classification

Description

Belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Thiols

Sub Class

Alkylthiols

Direct Parent

Alkylthiols

Alternative Parents

Hydrocarbon derivatives

Substituents

Alkylthiol
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Subcellular:

Source:

Food

Biological:

Plant

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	liquid
Physical Description	Not Available
Mass Composition	C 57.63%; H 11.61%; S 30.77%	DFC
Melting Point	-169 oC
Boiling Point	Not Available
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	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	2-Pentanethiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0203-9000000000-76363e8d248cb235200e	Spectrum
Predicted GC-MS	2-Pentanethiol, 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	splash10-0a4i-3900000000-883cad731ae52dcd01d8	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-3900000000-a5979de06a53924407d2	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05fu-9000000000-77892984ddc60fbceab1	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-1900000000-21d0aee0980c5812dc20	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-2900000000-ec32d587eecea98ac8c5	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-35bd47dd39cdf40c6fde	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00dl-9200000000-4e3a7627bd5aec372fc7	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-a1c72fcd8e45f0c0d14a	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03dl-9000000000-bf6d73cb95af7f7efa65	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-0a4d8d3d934a27cd2d10	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0900000000-601da8d9a096e5f8ee21	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-942ac689538269d6ca7b	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

56209

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

62424

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB0041010

CRC / DFC (Dictionary of Food Compounds) ID

NFM49-W:NFM49-W

EAFUS ID

2897

Dr. Duke ID

PENTANE-2-THIOL

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

rw1038421

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
sulfury	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
gassy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).