1.0
2010-04-08 22:04:45 UTC
2015-07-20 21:35:34 UTC
FDB000883
S-Methyl benzenecarbothioate
Flavouring agent for foods
(s)-methyl thiobenzoate
(S)-Methyl thiobenzoic acid
Benzenecarbothioate, S-methyl ester
Benzenecarbothioic acid, s-methyl ester
Benzoic acid, thio-, s-methyl ester
Methyl thiobenzoate
Methylthiobenzoate
Methylthiobenzoic acid
S-ethyl benzothioate
S-Ethyl benzothioic acid
S-Methyl benzenecarbothioate
S-Methyl benzenecarbothioic acid
S-Methyl benzothioate
S-Methyl thiobenzoate
Thiobenzoate methyl ester
Thiobenzoate methylthioester
Thiobenzoic acid methyl ester
Thiobenzoic acid methylthioester
Thiobenzoic acid s-methyl ester
C8H8OS
152.214
152.029585568
(methylsulfanyl)(phenyl)methanone
(methylsulfanyl)(phenyl)methanone
5925-68-8
CSC(=O)C1=CC=CC=C1
InChI=1S/C8H8OS/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3
RQVWTMCUTHKGCM-UHFFFAOYSA-N
belongs to the class of organic compounds known as benzoic acids and derivatives. These are organic compounds containing a carboxylic acid substituent attached to a benzene ring.
Benzoic acids and derivatives
Organic compounds
Benzenoids
Benzene and substituted derivatives
Benzoic acids and derivatives
Aromatic homomonocyclic compounds
Benzoyl derivatives
Carbothioic S-esters
Carboxylic acids and derivatives
Hydrocarbon derivatives
Organic oxides
Organooxygen compounds
Sulfenyl compounds
Thiobenzoic acids and derivatives
Thioesters
Aromatic homomonocyclic compound
Benzoic acid or derivatives
Benzoyl
Carbothioic s-ester
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Organosulfur compound
Sulfenyl compound
Thiobenzoic acid or derivatives
Thiocarboxylic acid ester
Thiocarboxylic acid or derivatives
Liquid
logp
1.90
logs
-2.30
solubility
7.71e-01 g/l
logp
2.73
pka_strongest_basic
-6
iupac
(methylsulfanyl)(phenyl)methanone
average_mass
152.214
mono_mass
152.029585568
smiles
CSC(=O)C1=CC=CC=C1
formula
C8H8OS
inchi
InChI=1S/C8H8OS/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3
inchikey
RQVWTMCUTHKGCM-UHFFFAOYSA-N
polar_surface_area
17.07
refractivity
44.38
polarizability
15.92
rotatable_bond_count
2
acceptor_count
1
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::CMs
16803
Specdb::CMs
135400
Specdb::CMs
143134
Specdb::MsIr
3598
Specdb::MsIr
3599
Specdb::MsMs
84858
Specdb::MsMs
84859
Specdb::MsMs
84860
Specdb::MsMs
146814
Specdb::MsMs
146815
Specdb::MsMs
146816
Specdb::MsMs
2400390
Specdb::MsMs
2400391
Specdb::MsMs
2400392
Specdb::MsMs
2539187
Specdb::MsMs
2539188
Specdb::MsMs
2539189
HMDB29694
#<Reference:0x0000555675de0410>
cabbage
garlic
potato
sulfurous
vegetable