1.0
2010-04-08 22:05:42 UTC
2015-07-20 21:51:59 UTC
FDB003210
S-Ethyl thioacetate
Flavouring ingredient
Acetic acid, thio-, ethyl ester
Ethanethioic acid S-ethyl ester
Ethanethioic acid, ethyl ester
Ethanethioic acid, S-ethyl ester
Ethyl ethanethioate
Ethyl thioacetate
Ethyl thiolacetate
FEMA 3282
S-Ethyl ethanethioate
S-Ethyl thioacetate
S-Ethyl thiolacetate
Thioacetic acid, ethyl ester
Thioethyl compound
C4H8OS
104.171
104.029585568
1-(ethylsulfanyl)ethan-1-one
ethanethioic acid, ethyl ester
625-60-5
CCSC(C)=O
InChI=1S/C4H8OS/c1-3-6-4(2)5/h3H2,1-2H3
APTGPWJUOYMUCE-UHFFFAOYSA-N
belongs to the class of organic compounds known as thioesters. These are organic compounds containing an ester of thiocarboxylic acid, with the general structure RC(=S)XR' (R=H, alkyl, aryl; R'=alkyl, aryl; X=O,S).
Thioesters
Organic compounds
Organic acids and derivatives
Thiocarboxylic acids and derivatives
Thioesters
Aliphatic acyclic compounds
Carbonyl compounds
Carbothioic S-esters
Carboxylic acids and derivatives
Hydrocarbon derivatives
Organic oxides
Sulfenyl compounds
Aliphatic acyclic compound
Carbonyl group
Carbothioic s-ester
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Organosulfur compound
Sulfenyl compound
Thiocarboxylic acid ester
Liquid
logp
1.14
logs
-0.85
solubility
1.46e+01 g/l
logp
0.93
pka_strongest_basic
-6
iupac
1-(ethylsulfanyl)ethan-1-one
average_mass
104.171
mono_mass
104.029585568
smiles
CCSC(C)=O
formula
C4H8OS
inchi
InChI=1S/C4H8OS/c1-3-6-4(2)5/h3H2,1-2H3
inchikey
APTGPWJUOYMUCE-UHFFFAOYSA-N
polar_surface_area
17.07
refractivity
28.51
polarizability
11.2
rotatable_bond_count
2
acceptor_count
1
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::MsIr
4154
Specdb::MsIr
4155
Specdb::CMs
20556
Specdb::CMs
29442
Specdb::CMs
100604
Specdb::CMs
148803
Specdb::NmrOneD
162809
Specdb::NmrOneD
162810
Specdb::NmrOneD
162811
Specdb::NmrOneD
162812
Specdb::NmrOneD
162813
Specdb::NmrOneD
162814
Specdb::NmrOneD
162815
Specdb::NmrOneD
162816
Specdb::NmrOneD
162817
Specdb::NmrOneD
162818
Specdb::NmrOneD
162819
Specdb::NmrOneD
162820
Specdb::NmrOneD
162821
Specdb::NmrOneD
162822
Specdb::NmrOneD
162823
Specdb::NmrOneD
162824
Specdb::NmrOneD
162825
Specdb::NmrOneD
162826
Specdb::NmrOneD
162827
Specdb::NmrOneD
162828
Specdb::MsMs
62745
Specdb::MsMs
62746
Specdb::MsMs
62747
Specdb::MsMs
119541
Specdb::MsMs
119542
Specdb::MsMs
119543
Specdb::MsMs
2391520
Specdb::MsMs
2391521
Specdb::MsMs
2391522
Specdb::MsMs
2570618
Specdb::MsMs
2570619
Specdb::MsMs
2570620
HMDB31190
#<Reference:0x0000555674554888>
coffee
fruity
garlic
meaty
onion
sulfury