N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]-2-(methylsulfanyl)benzamide

• ChemBase ID: 664041
• Molecular Formular: C12H15NO4S2
• Molecular Mass: 301.3818
• Monoisotopic Mass: 301.04424997
• SMILES: S1(=O)(=O)C[C@@H](NC(=O)c2c(SC)cccc2)[C@@H](C1)O
• Canonical SMILES: CSc1ccccc1C(=O)N[C@@H]1CS(=O)(=O)C[C@H]1O
• InChI: InChI=1S/C12H15NO4S2/c1-18-11-5-3-2-4-8(11)12(15)13-9-6-19(16,17)7-10(9)14/h2-5,9-10,14H,6-7H2,1H3,(H,13,15)/t9-,10-/m1/s1
• InChIKey: CVPWSFOWJXNBKQ-NXEZZACHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-2-(methylsulfanyl)benzamide
• IUPAC Traditional name: N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-2-(methylsulfanyl)benzamide
• Synonyms: N-[(3S*,4S*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]-2-(methylthio)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.639973
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.23443186
• LogD (pH = 7.4): -0.234432
• Log P: -0.23443176
• Molar Refractivity: 74.0265 cm^3
• Polarizability: 29.55411 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.15
• LOG S: -1.27
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3