3-(ethylsulfanyl)cyclohexan-1-amine

• ChemBase ID: 286514
• Molecular Formular: C8H17NS
• Molecular Mass: 159.29228
• Monoisotopic Mass: 159.10817055
• SMILES: C1C(SCC)CCCC1N
• Canonical SMILES: CCSC1CCCC(C1)N
• InChI: InChI=1S/C8H17NS/c1-2-10-8-5-3-4-7(9)6-8/h7-8H,2-6,9H2,1H3
• InChIKey: VOKGEDJHMODUIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(ethylsulfanyl)cyclohexan-1-amine
• IUPAC Traditional name: 3-(ethylsulfanyl)cyclohexan-1-amine
• Synonyms: 3-(ethylsulfanyl)cyclohexan-1-amine

Database IDs

• MDL Number: MFCD20402579
• PubChem SID: 180672045
• PubChem CID: 64718207

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.5256219
• LogD (pH = 7.4): -1.2250803
• Log P: 1.5019298
• Molar Refractivity: 48.0855 cm^3
• Polarizability: 19.340933 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.881

Product Information

• Purity: 95%