o-(Methylthio)benzoic acid methyl ester

C9H10O2SCAS 3704-28-7182.24 g/mol

Open in Covalent MOL file
OOS
EsterSulfide

Properties

Molecular formula
C9H10O2S
Molar mass
182.24 g/mol
Exact mass
182.0402 Da
Melting point
66–67 °C
logP
2.20Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
3704-28-7
SMILES
COC(=O)c1ccccc1SC
InChIKey
CPQDZXPLQXZJGF-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O2S/c1-11-9(10)7-5-3-4-6-8(7)12-2/h3-6H,1-2H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

10 names
  • Benzoic acid, 2-(methylthio)-, methyl ester
  • Benzoic acid, o-(methylthio)-, methyl ester
  • Methyl 2-(methylmercapto)benzoate
  • Methyl 2-(methylthio)benzoate
  • Methyl o-(methylthio)benzoate
  • Methyl O-methylthiosalicylate
  • Methyl o-(methoxycarbonyl)phenyl sulfide
  • 2-(Methylthio)benzoic acid methyl ester
  • NSC 130740
  • 2-Methylsulfanylbenzoic acid methyl ester

Work with o-(Methylthio)benzoic acid methyl ester

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Dimethyl phthalate131-11-366 % similar Methyl 2-bromobenzoate610-94-656 % similar Methyl 2-methylbenzoate89-71-456 % similar Methyl salicylate119-36-854 % similar Methyl anthranilate134-20-354 % similar 2-(Methylthio)benzoic acid3724-10-554 % similar Methyl 2-fluorobenzoate394-35-454 % similar Methyl thiosalicylate4892-02-854 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-((Phenylmethyl)thio)acetic acid103-46-8 4-(Methylthio)benzeneacetic acid16188-55-9 (2-Propen-1-ylsulfonyl)benzene16212-05-8 Methyl 2-(phenylthio)acetate17277-58-6 2-[(4-Methylphenyl)sulfanyl]acetic acid3996-29-0 4,5,6,7-Tetrahydrobenzo[b]thiophene-2-carboxylic acid40133-07-1

Elsewhere

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