1-chloro-3-(methylsulfanyl)propane

• ChemBase ID: 236565
• Molecular Formular: C4H9ClS
• Molecular Mass: 124.63226
• Monoisotopic Mass: 124.01134897
• SMILES: S(CCCCl)C
• Canonical SMILES: CSCCCCl
• InChI: InChI=1S/C4H9ClS/c1-6-4-2-3-5/h2-4H2,1H3
• InChIKey: RAVGOEYQXCTKGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-(methylsulfanyl)propane
• IUPAC Traditional name: 1-chloro-3-(methylsulfanyl)propane
• Synonyms: 1-chloro-3-(methylsulfanyl)propane

Database IDs

• MDL Number: MFCD12823570
• PubChem SID: 164292475
• PubChem CID: 12690295

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.8442512
• LogD (pH = 7.4): 1.8442512
• Log P: 1.8442512
• Molar Refractivity: 33.1496 cm^3
• Polarizability: 12.979212 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.763

Product Information

• Purity: 95%