3-(ethanesulfinyl)cyclohexan-1-amine

• ChemBase ID: 235366
• Molecular Formular: C8H17NOS
• Molecular Mass: 175.29168
• Monoisotopic Mass: 175.10308517
• SMILES: S(=O)(C1CC(N)CCC1)CC
• Canonical SMILES: CCS(=O)C1CCCC(C1)N
• InChI: InChI=1S/C8H17NOS/c1-2-11(10)8-5-3-4-7(9)6-8/h7-8H,2-6,9H2,1H3
• InChIKey: WZZVAVUXQCERPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20402484
• PubChem SID: 164291276
• PubChem CID: 64717350

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.3812392
• LogD (pH = 7.4): -2.85058
• Log P: -0.36161384
• Molar Refractivity: 49.6882 cm^3
• Polarizability: 19.87622 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.105

Product Information

• Purity: 95%