3-{[(2-chlorophenyl)methyl]sulfanyl}propan-1-amine

• ChemBase ID: 308642
• Molecular Formular: C10H14ClNS
• Molecular Mass: 215.74286
• Monoisotopic Mass: 215.05354813
• SMILES: c1(c(Cl)cccc1)CSCCCN
• Canonical SMILES: NCCCSCc1ccccc1Cl
• InChI: InChI=1S/C10H14ClNS/c11-10-5-2-1-4-9(10)8-13-7-3-6-12/h1-2,4-5H,3,6-8,12H2
• InChIKey: NUFPWMPRCOPOFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2-chlorophenyl)methyl]sulfanyl}propan-1-amine
• IUPAC Traditional name: 3-{[(2-chlorophenyl)methyl]sulfanyl}propan-1-amine
• Synonyms: 3-[(2-chlorobenzyl)thio]-1-propanamine

Database IDs

• CAS Number: 1082766-31-1
• MDL Number: MFCD11505309

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: 24.147001 Å^3
• Polar Surface Area: 26.02 Å^2