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

• ChemBase ID: 308740
• Molecular Formular: C9H12ClNS
• Molecular Mass: 201.71628
• Monoisotopic Mass: 201.03789807
• SMILES: c1c(Cl)cccc1CSCCN
• Canonical SMILES: NCCSCc1cccc(c1)Cl
• InChI: InChI=1S/C9H12ClNS/c10-9-3-1-2-8(6-9)7-12-5-4-11/h1-3,6H,4-5,7,11H2
• InChIKey: SEPNWHFXXYJXJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 106670-33-1
• MDL Number: MFCD09936842

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.61343306
• LogD (pH = 7.4): 0.15586852
• Log P: 2.3916502
• Molar Refractivity: 56.5113 cm^3
• Polarizability: 22.300365 Å^3
• Polar Surface Area: 26.02 Å^2