5-chloro-2-sulfanylbenzonitrile

• ChemBase ID: 236143
• Molecular Formular: C7H4ClNS
• Molecular Mass: 169.63136
• Monoisotopic Mass: 168.97529781
• SMILES: c1(C#N)c(ccc(c1)Cl)S
• Canonical SMILES: N#Cc1cc(Cl)ccc1S
• InChI: InChI=1S/C7H4ClNS/c8-6-1-2-7(10)5(3-6)4-9/h1-3,10H
• InChIKey: RAJVMVYZMSFNIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-sulfanylbenzonitrile
• IUPAC Traditional name: 5-chloro-2-sulfanylbenzonitrile
• Synonyms: 5-chloro-2-sulfanylbenzonitrile

Database IDs

• MDL Number: MFCD12756632
• PubChem SID: 164292053
• PubChem CID: 62494988

CALCULATED PROPERTIES

• Acid pKa: 4.799805
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8222061
• LogD (pH = 7.4): 1.1274273
• Log P: 2.526594
• Molar Refractivity: 44.5942 cm^3
• Polarizability: 17.071043 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.055

Product Information

• Purity: 95%