4-[(4-chlorophenyl)sulfanyl]cyclohexan-1-amine hydrochloride

• ChemBase ID: 237179
• Molecular Formular: C12H17Cl2NS
• Molecular Mass: 278.24108
• Monoisotopic Mass: 277.04587591
• SMILES: S(c1ccc(Cl)cc1)C1CCC(N)CC1.Cl
• Canonical SMILES: NC1CCC(CC1)Sc1ccc(cc1)Cl.Cl
• InChI: InChI=1S/C12H16ClNS.ClH/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12;/h1-2,5-6,10,12H,3-4,7-8,14H2;1H
• InChIKey: QJHRVJCROCJMGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-chlorophenyl)sulfanyl]cyclohexan-1-amine hydrochloride
• IUPAC Traditional name: 4-[(4-chlorophenyl)sulfanyl]cyclohexan-1-amine hydrochloride
• Synonyms: 4-[(4-chlorophenyl)sulfanyl]cyclohexan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD22369905
• PubChem SID: 164293089
• PubChem CID: 71755883

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.2756981
• LogD (pH = 7.4): 0.5615925
• Log P: 3.303622
• Molar Refractivity: 68.0613 cm^3
• Polarizability: 27.081104 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234 - 236°C
• Hydrophobicity(logP): 3.514

Product Information

• Purity: 95%