2-(methylsulfanyl)cyclohexan-1-amine

• ChemBase ID: 277514
• Molecular Formular: C7H15NS
• Molecular Mass: 145.2657
• Monoisotopic Mass: 145.09252049
• SMILES: C1(C(N)CCCC1)SC
• Canonical SMILES: CSC1CCCCC1N
• InChI: InChI=1S/C7H15NS/c1-9-7-5-3-2-4-6(7)8/h6-7H,2-5,8H2,1H3
• InChIKey: FYQACJYFRNDZMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19982378
• PubChem SID: 164333424
• PubChem CID: 12770089

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.4653578
• LogD (pH = 7.4): -0.9644538
• Log P: 1.555555
• Molar Refractivity: 43.1003 cm^3
• Polarizability: 17.494576 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.492

Product Information

• Purity: 95%