3-(methylsulfanyl)azepane

• ChemBase ID: 241186
• Molecular Formular: C7H15NS
• Molecular Mass: 145.2657
• Monoisotopic Mass: 145.09252049
• SMILES: N1CC(SC)CCCC1
• Canonical SMILES: CSC1CCCCNC1
• InChI: InChI=1S/C7H15NS/c1-9-7-4-2-3-5-8-6-7/h7-8H,2-6H2,1H3
• InChIKey: PIXHJJIKSFFOEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylsulfanyl)azepane
• IUPAC Traditional name: 3-(methylsulfanyl)azepane
• Synonyms: 3-(methylsulfanyl)azepane

Database IDs

• MDL Number: MFCD22421826
• PubChem SID: 164297096
• PubChem CID: 71756725

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.7431074
• LogD (pH = 7.4): -1.1774511
• Log P: 1.4837996
• Molar Refractivity: 43.6037 cm^3
• Polarizability: 17.49448 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.602

Product Information

• Purity: 95%