2-(ethylsulfanyl)cyclohexan-1-amine

• ChemBase ID: 235469
• Molecular Formular: C8H17NS
• Molecular Mass: 159.29228
• Monoisotopic Mass: 159.10817055
• SMILES: C1(C(N)CCCC1)SCC
• Canonical SMILES: CCSC1CCCCC1N
• InChI: InChI=1S/C8H17NS/c1-2-10-8-6-4-3-5-7(8)9/h7-8H,2-6,9H2,1H3
• InChIKey: VCJOVLJFAWUNMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylsulfanyl)cyclohexan-1-amine
• IUPAC Traditional name: 2-(ethylsulfanyl)cyclohexan-1-amine
• Synonyms: 2-(ethylsulfanyl)cyclohexan-1-amine

Database IDs

• MDL Number: MFCD20372953
• PubChem SID: 164291379
• PubChem CID: 64615066

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.2122182
• LogD (pH = 7.4): -0.70869696
• Log P: 1.8085849
• Molar Refractivity: 47.8981 cm^3
• Polarizability: 19.34144 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.021

Product Information

• Purity: 95%