1-(3,4-dichlorophenyl)ethane-1-thiol

• ChemBase ID: 283430
• Molecular Formular: C8H8Cl2S
• Molecular Mass: 207.12012
• Monoisotopic Mass: 205.97237662
• SMILES: c1(cc(ccc1Cl)C(S)C)Cl
• Canonical SMILES: CC(c1ccc(c(c1)Cl)Cl)S
• InChI: InChI=1S/C8H8Cl2S/c1-5(11)6-2-3-7(9)8(10)4-6/h2-5,11H,1H3
• InChIKey: QXOPDGSKMHFKIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dichlorophenyl)ethane-1-thiol
• IUPAC Traditional name: 1-(3,4-dichlorophenyl)ethanethiol
• Synonyms: 1-(3,4-dichlorophenyl)ethane-1-thiol

Database IDs

• MDL Number: MFCD11193836
• PubChem SID: 180668961
• PubChem CID: 43124111

CALCULATED PROPERTIES

• Acid pKa: 9.826082
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.9781327
• LogD (pH = 7.4): 3.9766438
• Log P: 3.9781518
• Molar Refractivity: 52.9801 cm^3
• Polarizability: 20.833359 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.029

Product Information

• Purity: 95%