3-{[(4-chlorophenyl)methyl]sulfanyl}propan-1-amine

• ChemBase ID: 308853
• Molecular Formular: C10H14ClNS
• Molecular Mass: 215.74286
• Monoisotopic Mass: 215.05354813
• SMILES: c1(Cl)ccc(cc1)CSCCCN
• Canonical SMILES: NCCCSCc1ccc(cc1)Cl
• InChI: InChI=1S/C10H14ClNS/c11-10-4-2-9(3-5-10)8-13-7-1-6-12/h2-5H,1,6-8,12H2
• InChIKey: NLZAXBPULVTQSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(4-chlorophenyl)methyl]sulfanyl}propan-1-amine
• IUPAC Traditional name: 3-{[(4-chlorophenyl)methyl]sulfanyl}propan-1-amine
• Synonyms: 3-[(4-chlorobenzyl)thio]-1-propanamine

Database IDs

• CAS Number: 99177-74-9
• MDL Number: MFCD06213268

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.41595066
• LogD (pH = 7.4): 0.018708982
• Log P: 2.6075172
• Molar Refractivity: 61.2227 cm^3
• Polarizability: 24.142908 Å^3
• Polar Surface Area: 26.02 Å^2