1-[(3-aminopropyl)sulfanyl]-4-chlorobenzene

• ChemBase ID: 308669
• Molecular Formular: C9H12ClNS
• Molecular Mass: 201.71628
• Monoisotopic Mass: 201.03789807
• SMILES: c1(SCCCN)ccc(Cl)cc1
• Canonical SMILES: NCCCSc1ccc(cc1)Cl
• InChI: InChI=1S/C9H12ClNS/c10-8-2-4-9(5-3-8)12-7-1-6-11/h2-5H,1,6-7,11H2
• InChIKey: VVSRYXXUZUUHDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-aminopropyl)sulfanyl]-4-chlorobenzene
• IUPAC Traditional name: 1-[(3-aminopropyl)sulfanyl]-4-chlorobenzene
• Synonyms: 3-[(4-chlorophenyl)thio]-1-propanamine

Database IDs

• CAS Number: 104864-09-7
• MDL Number: MFCD06213253

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.65875447
• LogD (pH = 7.4): -0.2238727
• Log P: 2.3647056
• Molar Refractivity: 56.4861 cm^3
• Polarizability: 22.282078 Å^3
• Polar Surface Area: 26.02 Å^2