2-(2-Aminophenyl)sulfanylbenzonitrile

HCID 366233

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Basic information

CAS: 140425-65-6
Standard SMILES: N#Cc1ccccc1Sc1ccccc1N
InChIKey: RROSHIIMNNWHFW-UHFFFAOYSA-N
Molecular formula: C13H10N2S
Average molar mass: 226.3 g/mol
Monoisotopic mass: 226.0564695

Names & identifiers

Preferred name: 2-(2-Aminophenyl)sulfanylbenzonitrile
IUPAC: 2-(2-aminophenyl)sulfanylbenzonitrile
English name: Benzonitrile, 2-[(2-aminophenyl)thio]-
Molecular formula: C13H10N2S
Molecular weight: 226.2969

Names & synonyms

140425-65-62-(2-aminophenyl)sulfanylbenzonitrile2-((2-Aminophenyl)thio)benzonitrileBenzonitrile, 2-[(2-aminophenyl)thio]-2-[(2-aminophenyl)sulfanyl]benzonitrile2-[(2-aminophenyl)sulfanyl]benzenecarbonitrileNSC634569MFCD05670090MLS0003278322-[(2-aminophenyl)thio]benzonitrileNSC-634569SMR000180789

Show more names

RS RMA04427

2-?[(2-?Aminophenyl)?sulfanyl]?benzonitrile2-(2-aminophenylthio)benzonitrile5V73N2R8VTcid_366233SCHEMBL1772241CHEMBL1742219BDBM89971DTXSID50327138

Database identifiers

CAS: 140425-65-6
PubChem CID: 366233
DTXSID: DTXSID50327138
ChEMBL: CHEMBL1742219
UNII: 5V73N2R8VT

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 75.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 16
Formal charge: 0
Complexity: 270

Chemistry & industry

Applications

Uses2-[(2-Aminophenyl)sulfanyl]benzonitrile is a reagent used in the preparation of 11-aminodibenzo[b,f][1,4]thiazepines and related quetiapine compounds.