[1-(5-chlorothiophen-2-yl)cyclohexyl]methanamine hydrochloride

• ChemBase ID: 55564
• Molecular Formular: C11H17Cl2NS
• Molecular Mass: 266.23038
• Monoisotopic Mass: 265.04587591
• SMILES: c1(sc(cc1)Cl)C1(CN)CCCCC1.Cl
• Canonical SMILES: NCC1(CCCCC1)c1ccc(s1)Cl.Cl
• InChI: InChI=1S/C11H16ClNS.ClH/c12-10-5-4-9(14-10)11(8-13)6-2-1-3-7-11;/h4-5H,1-3,6-8,13H2;1H
• InChIKey: WTNRNVYFSNPYPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(5-chlorothiophen-2-yl)cyclohexyl]methanamine hydrochloride
• IUPAC Traditional name: [1-(5-chlorothiophen-2-yl)cyclohexyl]methanamine hydrochloride
• Synonyms: {[1-(5-Chloro-2-thienyl)cyclohexyl]methyl}amine hydrochloride

Database IDs

• MDL Number: MFCD18071269
• PubChem SID: 162060327
• PubChem CID: 56773623

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.7218988
• LogD (pH = 7.4): 1.8272604
• Log P: 3.6835513
• Molar Refractivity: 61.0115 cm^3
• Polarizability: 24.505816 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false