N-[2-(propylsulfanyl)ethyl]thiolan-3-amine

• ChemBase ID: 699658
• Molecular Formular: C9H19NS2
• Molecular Mass: 205.38386
• Monoisotopic Mass: 205.09589161
• SMILES: S1CCC(NCCSCCC)C1
• Canonical SMILES: CCCSCCNC1CSCC1
• InChI: InChI=1S/C9H19NS2/c1-2-5-11-7-4-10-9-3-6-12-8-9/h9-10H,2-8H2,1H3
• InChIKey: NNYBELXCLATCRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(propylsulfanyl)ethyl]thiolan-3-amine
• IUPAC Traditional name: N-[2-(propylsulfanyl)ethyl]thiolan-3-amine
• Synonyms: N-[2-(propylthio)ethyl]tetrahydrothiophen-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.1847421
• LogD (pH = 7.4): -0.24257195
• Log P: 2.011836
• Molar Refractivity: 60.8828 cm^3
• Polarizability: 24.239029 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 2.23
• LOG S: -1.6
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 6