(4-chlorophenyl)(phenyl)methanethiol

• ChemBase ID: 251419
• Molecular Formular: C13H11ClS
• Molecular Mass: 234.74444
• Monoisotopic Mass: 234.02699903
• SMILES: C(c1ccc(cc1)Cl)(c1ccccc1)S
• Canonical SMILES: Clc1ccc(cc1)C(c1ccccc1)S
• InChI: InChI=1S/C13H11ClS/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9,13,15H
• InChIKey: APNLWZAGWZJNMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chlorophenyl)(phenyl)methanethiol
• IUPAC Traditional name: (4-chlorophenyl)(phenyl)methanethiol
• Synonyms: (4-chlorophenyl)(phenyl)methanethiol

Database IDs

• MDL Number: MFCD11127056
• PubChem SID: 164307329
• PubChem CID: 12281220

CALCULATED PROPERTIES

• Acid pKa: 9.530559
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 4.741735
• LogD (pH = 7.4): 4.7388
• Log P: 4.741772
• Molar Refractivity: 68.0393 cm^3
• Polarizability: 26.69658 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.475

Product Information

• Purity: 95%