1.0
2010-04-08 22:05:42 UTC
2019-11-26 02:58:36 UTC
FDB003209
S-Methyl thioacetate
Found in melon, strawberry, passion fruit, onion, cheese, cooked meats, beer, whiskies, wines and coffee. Flavouring agent
Acetic acid, thio-, s-methyl ester
CH3C(O)SCH3
Ethanethioate, S-methyl ester
Ethanethioic acid, methyl ester
Ethanethioic acid, s-methyl ester
FEMA 3876
Methanethiol acetate
Methanethiol acetic acid
Methyl ethanethioate
Methyl ethanethioic acid
Methyl thioacetate
Methyl thioacetic acid
Methyl thiolacetate
Methylthioacetate
Methylthioacetic acid
S-methyl ethanethioate
S-Methyl thioacetate
Thioacetate S-methyl ester
Thioacetic acid s-methyl ester
C3H6OS
90.144
90.013935504
1-(methylsulfanyl)ethan-1-one
S-methyl thioacetate
1534-08-3
CSC(C)=O
InChI=1S/C3H6OS/c1-3(4)5-2/h1-2H3
OATSQCXMYKYFQO-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
thioester
Liquid
logp
0.27
logs
-0.53
solubility
2.68e+01 g/l
logp
0.68
pka_strongest_basic
-6
iupac
1-(methylsulfanyl)ethan-1-one
average_mass
90.144
mono_mass
90.013935504
smiles
CSC(C)=O
formula
C3H6OS
inchi
InChI=1S/C3H6OS/c1-3(4)5-2/h1-2H3
inchikey
OATSQCXMYKYFQO-UHFFFAOYSA-N
polar_surface_area
17.07
refractivity
23.71
polarizability
9.17
rotatable_bond_count
1
acceptor_count
1
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::CMs
18928
Specdb::CMs
164974
Specdb::MsIr
4152
Specdb::MsIr
4153
Specdb::NmrOneD
162789
Specdb::NmrOneD
162790
Specdb::NmrOneD
162791
Specdb::NmrOneD
162792
Specdb::NmrOneD
162793
Specdb::NmrOneD
162794
Specdb::NmrOneD
162795
Specdb::NmrOneD
162796
Specdb::NmrOneD
162797
Specdb::NmrOneD
162798
Specdb::NmrOneD
162799
Specdb::NmrOneD
162800
Specdb::NmrOneD
162801
Specdb::NmrOneD
162802
Specdb::NmrOneD
162803
Specdb::NmrOneD
162804
Specdb::NmrOneD
162805
Specdb::NmrOneD
162806
Specdb::NmrOneD
162807
Specdb::NmrOneD
162808
Specdb::MsMs
73704
Specdb::MsMs
73705
Specdb::MsMs
73706
Specdb::MsMs
132933
Specdb::MsMs
132934
Specdb::MsMs
132935
Specdb::MsMs
2351227
Specdb::MsMs
2351228
Specdb::MsMs
2351229
Specdb::MsMs
2584133
Specdb::MsMs
2584134
Specdb::MsMs
2584135
HMDB31189
51280
#<Reference:0x0000555676454a80>
Alcoholic beverages
Unknown
generic
Arabica coffee
Type 1
specific
Coffea arabica
13443
Coffee and coffee products
Unknown
generic
Fruits
Unknown
generic
Garden onion
Type 1
specific
Allium cepa
4679
Garden onion (var.)
Type 1
specific
Allium cepa var. cepa
4679
Green onion
Type 1
Milk and milk products
Unknown
generic
Onion-family vegetables
Unknown
generic
Red onion
Type 1
Robusta coffee
Type 1
specific
Coffea canephora
49390
Welsh onion
Type 1
specific
Allium fistulosum
35875
cabbage
cheese
dairy
egg
sulfurous
vegetable