2-(Phenylthio)aniline hydrochloride

C₁₂H₁₂ClNSCAS 6764-13-2237.75 g/mol

Open in Covalent MOL file

Primary amine Sulfide

Properties

Molecular formula: C₁₂H₁₂ClNS
Molar mass: 237.75 g/mol
Exact mass: 237.0379 Da
Melting point: 36 °C
logP: 3.84Crippen estimate
Polar surface area: 26.0 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 2

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

6764-13-2

SMILES

Cl.Nc1ccccc1Sc1ccccc1

InChIKey

XCFXJRCTEOTOJD-UHFFFAOYSA-N

InChI

InChI=1S/C12H11NS.ClH/c13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10;/h1-9H,13H2;1H

Weigh it out

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

Names and synonyms

4 names

Benzenamine, 2-(phenylthio)-, hydrochloride (1:1)
Aniline, o-(phenylthio)-, hydrochloride
Benzenamine, 2-(phenylthio)-, hydrochloride
NSC 633006

Work with 2-(Phenylthio)aniline hydrochloride

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

2-(Phenylthio)aniline1134-94-7Free base

Similar compounds

2,2'-Diaminodiphenyl sulfide5873-51-864 % similar 2-[(4-Chlorophenyl)thio]benzenamine37750-29-161 % similar Bis(2-aminophenyl) disulfide1141-88-452 % similar 4-(Phenylthio)-1,2-benzenediamine43156-48-547 % similar 2-(Methylthio)aniline2987-53-347 % similar 2-Methyl diphenyl sulfide13963-35-445 % similar Diphenyl sulfide139-66-244 % similar 2-[(Trifluoromethyl)thio]benzenamine347-55-742 % similar

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

Elsewhere

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