4-(1H-1,3-benzodiazol-2-ylsulfanyl)aniline

• ChemBase ID: 233810
• Molecular Formular: C13H11N3S
• Molecular Mass: 241.31154
• Monoisotopic Mass: 241.06736837
• SMILES: c1(nc2c([nH]1)cccc2)Sc1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)Sc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C13H11N3S/c14-9-5-7-10(8-6-9)17-13-15-11-3-1-2-4-12(11)16-13/h1-8H,14H2,(H,15,16)
• InChIKey: GHVGNUODYYVYNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-1,3-benzodiazol-2-ylsulfanyl)aniline
• IUPAC Traditional name: 4-(1H-1,3-benzodiazol-2-ylsulfanyl)aniline
• Synonyms: 4-(1H-benzimidazol-2-ylthio)aniline

Database IDs

• CAS Number: 956-13-8
• MDL Number: MFCD04623528
• PubChem SID: 164289720
• PubChem CID: 2398100

CALCULATED PROPERTIES

• Acid pKa: 10.205533
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2860582
• LogD (pH = 7.4): 3.3027582
• Log P: 3.3035774
• Molar Refractivity: 71.8263 cm^3
• Polarizability: 28.476334 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): 3.256

Product Information

• Purity: 95%