1-chloro-3-[(2-methylpropyl)sulfanyl]propane

• ChemBase ID: 242460
• Molecular Formular: C7H15ClS
• Molecular Mass: 166.712
• Monoisotopic Mass: 166.05829916
• SMILES: S(CCCCl)CC(C)C
• Canonical SMILES: ClCCCSCC(C)C
• InChI: InChI=1S/C7H15ClS/c1-7(2)6-9-5-3-4-8/h7H,3-6H2,1-2H3
• InChIKey: KHKUSJFPOUPTHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-[(2-methylpropyl)sulfanyl]propane
• IUPAC Traditional name: 1-chloro-3-[(2-methylpropyl)sulfanyl]propane
• Synonyms: 1-chloro-3-[(2-methylpropyl)sulfanyl]propane

Database IDs

• MDL Number: MFCD12172009
• PubChem SID: 164298370
• PubChem CID: 43445826

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.9847763
• LogD (pH = 7.4): 2.9847763
• Log P: 2.9847763
• Molar Refractivity: 46.943 cm^3
• Polarizability: 18.497356 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.22

Product Information

• Purity: 95%