1-[(2-chloroethyl)sulfanyl]-4-methylbenzene

• ChemBase ID: 233122
• Molecular Formular: C9H11ClS
• Molecular Mass: 186.70164
• Monoisotopic Mass: 186.02699903
• SMILES: c1(SCCCl)ccc(cc1)C
• Canonical SMILES: ClCCSc1ccc(cc1)C
• InChI: InChI=1S/C9H11ClS/c1-8-2-4-9(5-3-8)11-7-6-10/h2-5H,6-7H2,1H3
• InChIKey: MIQDWQOHZJYLBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chloroethyl)sulfanyl]-4-methylbenzene
• IUPAC Traditional name: 1-[(2-chloroethyl)sulfanyl]-4-methylbenzene
• Synonyms: 1-[(2-chloroethyl)thio]-4-methylbenzene

Database IDs

• CAS Number: 20761-71-1
• MDL Number: MFCD00093775
• PubChem SID: 164289032
• PubChem CID: 345854

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5196888
• LogD (pH = 7.4): 3.5196888
• Log P: 3.5196888
• Molar Refractivity: 53.4046 cm^3
• Polarizability: 20.632277 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.792

Product Information

• Purity: 95%