Methyl 2-(phenylthio)acetate

C9H10O2SCAS 17277-58-6182.24 g/mol

Open in Covalent MOL file
OOS
EsterSulfide

Properties

Molecular formula
C9H10O2S
Molar mass
182.24 g/mol
Exact mass
182.0402 Da
Density
1.1728 g/mL (at 25 °C)
Boiling point
262–263 °C
logP
1.95Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

Aggregated from 44 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
17277-58-6
SMILES
COC(=O)CSc1ccccc1
InChIKey
MUNSXQQODXYRKI-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O2S/c1-11-9(10)7-12-8-5-3-2-4-6-8/h2-6H,7H2,1H3

Weigh it out

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

Names and synonyms

8 names
  • Acetic acid, 2-(phenylthio)-, methyl ester
  • Acetic acid, (phenylthio)-, methyl ester
  • Methyl (phenylthio)acetate
  • Methyl α-(phenylthio)acetate
  • Methyl thiophenoxyacetate
  • Methyl phenylsulfenylacetate
  • NSC 620044
  • (Phenylthio)acetic acid methyl ester

Work with Methyl 2-(phenylthio)acetate

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Ethyl (phenylthio)acetate7605-25-665 % similar Methyl phenylacetate101-41-755 % similar Methyl 3-phenylpropionate103-25-353 % similar (Phenylthio)acetic acid103-04-852 % similar Methyl 2-phenoxyacetate2065-23-851 % similar 1,1'-Dimethyl 2,2'-thiobis(acetate)16002-29-250 % similar Methyl 3-benzoylpropionate25333-24-849 % similar Methyl phenylsulfonyl acetate34097-60-447 % 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 o-(Methylthio)benzoic acid methyl ester3704-28-7 2-[(4-Methylphenyl)sulfanyl]acetic acid3996-29-0 4,5,6,7-Tetrahydrobenzo[b]thiophene-2-carboxylic acid40133-07-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook