4-methanesulfinylcyclohexan-1-amine

• ChemBase ID: 277573
• Molecular Formular: C7H15NOS
• Molecular Mass: 161.2651
• Monoisotopic Mass: 161.08743511
• SMILES: S(=O)(C1CCC(N)CC1)C
• Canonical SMILES: NC1CCC(CC1)S(=O)C
• InChI: InChI=1S/C7H15NOS/c1-10(9)7-4-2-6(8)3-5-7/h6-7H,2-5,8H2,1H3
• InChIKey: HCDTYFARZOZWND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfinylcyclohexan-1-amine
• IUPAC Traditional name: 4-methanesulfinylcyclohexan-1-amine
• Synonyms: 4-methanesulfinylcyclohexan-1-amine

Database IDs

• MDL Number: MFCD17220894
• PubChem SID: 164333483
• PubChem CID: 54594669

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.8227506
• LogD (pH = 7.4): -3.4314508
• Log P: -0.797817
• Molar Refractivity: 45.011 cm^3
• Polarizability: 18.034843 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.334

Product Information

• Purity: 95%