2-((4-Chlorophenyl)sulfanyl)acetic acid

C₈H₇ClO₂SCAS 3405-88-7202.65 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid Sulfide

Properties

Molecular formula: C₈H₇ClO₂S
Molar mass: 202.65 g/mol
Exact mass: 201.9855 Da
Melting point: 105 °C
logP: 2.52Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowed11.4% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

3405-88-7

SMILES

O=C(O)CSc1ccc(Cl)cc1

InChIKey

YPKLXLYGMAWXDO-UHFFFAOYSA-N

InChI

InChI=1S/C8H7ClO2S/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)

Weigh it out

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

Names and synonyms

14 names · show all

2-[(4-Chlorophenyl)thio]acetic acid
Acetic acid, 2-[(4-chlorophenyl)thio]-
Acetic acid, [(p-chlorophenyl)thio]-
Acetic acid, [(4-chlorophenyl)thio]-
[(p-Chlorophenyl)thio]acetic acid
WR 5994
2-(p-Chlorophenylthio)acetic acid
W 2683
p-Chlorophenylmercaptoacetic acid
[(4-Chlorophenyl)thio]acetic acid
S-(p-Chlorophenyl)mercaptoacetic acid
NSC 33051
2-[(4-Chlorophenyl)sulfanyl]acetic acid
2-(4-Chlorophenyl)sulfanylacetic acid

Work with 2-((4-Chlorophenyl)sulfanyl)acetic acid

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

(Phenylthio)acetic acid103-04-867 % similar 2-[(4-Aminophenyl)thio]acetic acid104-18-764 % similar 2-[(4-Fluorophenyl)thio]acetic acid332-51-464 % similar 2-[(4-Methylphenyl)sulfanyl]acetic acid3996-29-064 % similar (4-Pyridylthio)acetic acid10351-19-661 % similar 2-[(2,5-Dichlorophenyl)thio]acetic acid6274-27-759 % similar 1-[(4-Chlorophenyl)thio]-2-propanone25784-83-259 % similar (4-Chlorophenyl)acetic acid1878-66-655 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

2-Chloro-5-methylsulfanylbenzoic acid51546-12-4

Elsewhere

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