3-[(pentan-3-yl)amino]-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase ID: 482373
• Molecular Formular: C9H17NO2S
• Molecular Mass: 203.30178
• Monoisotopic Mass: 203.09799979
• SMILES: S1(=O)(=O)CC(C=C1)NC(CC)CC
• Canonical SMILES: CCC(NC1C=CS(=O)(=O)C1)CC
• InChI: InChI=1S/C9H17NO2S/c1-3-8(4-2)10-9-5-6-13(11,12)7-9/h5-6,8-10H,3-4,7H2,1-2H3
• InChIKey: ZWULDANSRDNCFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(pentan-3-yl)amino]-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC Traditional name: 3-(pentan-3-ylamino)-2,3-dihydro-1λ^6-thiophene-1,1-dione
• Synonyms: (1,1-dioxido-2,3-dihydro-3-thienyl)(1-ethylpropyl)amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.861969
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9254484
• LogD (pH = 7.4): -0.20453027
• Log P: 0.7217977
• Molar Refractivity: 53.3699 cm^3
• Polarizability: 22.039824 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.31
• LOG S: 0.06
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4