{2-[(4-chlorophenyl)sulfanyl]ethyl}(3-methoxypropyl)amine

• ChemBase ID: 311860
• Molecular Formular: C12H18ClNOS
• Molecular Mass: 259.79542
• Monoisotopic Mass: 259.07976288
• SMILES: c1(SCCNCCCOC)ccc(Cl)cc1
• Canonical SMILES: COCCCNCCSc1ccc(cc1)Cl
• InChI: InChI=1S/C12H18ClNOS/c1-15-9-2-7-14-8-10-16-12-5-3-11(13)4-6-12/h3-6,14H,2,7-10H2,1H3
• InChIKey: CUXXMFDBRDIHNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(4-chlorophenyl)sulfanyl]ethyl}(3-methoxypropyl)amine
• IUPAC Traditional name: {2-[(4-chlorophenyl)sulfanyl]ethyl}(3-methoxypropyl)amine
• Synonyms: N-{2-[(4-chlorophenyl)thio]ethyl}-3-methoxypropan-1-amine

Database IDs

• CAS Number: 433950-30-2
• MDL Number: MFCD03709915

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5922732
• LogD (pH = 7.4): 0.42169628
• Log P: 2.594403
• Molar Refractivity: 72.4582 cm^3
• Polarizability: 28.498163 Å^3
• Polar Surface Area: 21.26 Å^2