N-[(3S,4Z)-4-(hydroxyimino)thiolan-3-yl]benzamide

• ChemBase ID: 185167
• Molecular Formular: C11H12N2O2S
• Molecular Mass: 236.29018
• Monoisotopic Mass: 236.06194863
• SMILES: C\1(=N\O)/[C@H](NC(=O)c2ccccc2)CSC1
• Canonical SMILES: O/N=C/1\CSC[C@H]1NC(=O)c1ccccc1
• InChI: InChI=1S/C11H12N2O2S/c14-11(8-4-2-1-3-5-8)12-9-6-16-7-10(9)13-15/h1-5,9,15H,6-7H2,(H,12,14)/b13-10+/t9-/m1/s1
• InChIKey: JOEJVVSLZQCOBM-YPJZTRPGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4Z)-4-(hydroxyimino)thiolan-3-yl]benzamide
• IUPAC Traditional name: N-[(3S,4Z)-4-(hydroxyimino)thiolan-3-yl]benzamide

Database IDs

• PubChem SID: 164241077
• PubChem CID: 5339859

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 10.314673
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2589645
• LogD (pH = 7.4): 1.2584453
• Log P: 1.2589713
• Molar Refractivity: 63.9502 cm^3
• Polarizability: 24.296282 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds