1-(2-chlorophenyl)ethane-1-thiol

• ChemBase ID: 263956
• Molecular Formular: C8H9ClS
• Molecular Mass: 172.67506
• Monoisotopic Mass: 172.01134897
• SMILES: c1(c(Cl)cccc1)C(S)C
• Canonical SMILES: CC(c1ccccc1Cl)S
• InChI: InChI=1S/C8H9ClS/c1-6(10)7-4-2-3-5-8(7)9/h2-6,10H,1H3
• InChIKey: LNABFJUDGPKURG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)ethane-1-thiol
• IUPAC Traditional name: 1-(2-chlorophenyl)ethanethiol
• Synonyms: 1-(2-chlorophenyl)ethane-1-thiol

Database IDs

• MDL Number: MFCD09809852
• PubChem SID: 164319866
• PubChem CID: 20318485

CALCULATED PROPERTIES

• Acid pKa: 9.8129
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.3740876
• LogD (pH = 7.4): 3.3725529
• Log P: 3.3741071
• Molar Refractivity: 48.1753 cm^3
• Polarizability: 18.929808 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.436

Product Information

• Purity: 95%