N-[(3S,4S)-4-hydroxythiolan-3-yl]benzamide

• ChemBase ID: 118967
• Molecular Formular: C11H13NO2S
• Molecular Mass: 223.29142
• Monoisotopic Mass: 223.06669966
• SMILES: C(=O)(N[C@H]1[C@@H](CSC1)O)c1ccccc1
• Canonical SMILES: O[C@@H]1CSC[C@H]1NC(=O)c1ccccc1
• InChI: InChI=1S/C11H13NO2S/c13-10-7-15-6-9(10)12-11(14)8-4-2-1-3-5-8/h1-5,9-10,13H,6-7H2,(H,12,14)/t9-,10-/m1/s1
• InChIKey: ZQHSEPZRRTWBRY-NXEZZACHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4S)-4-hydroxythiolan-3-yl]benzamide
• IUPAC Traditional name: N-[(3S,4S)-4-hydroxythiolan-3-yl]benzamide
• Synonyms: N-((3S,4S)-4-hydroxytetrahydrothiophen-3-yl)benzamide

Database IDs

• PubChem SID: 162107219
• PubChem CID: 763068

CALCULATED PROPERTIES

• Acid pKa: 14.1633
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.83815265
• LogD (pH = 7.4): 0.838153
• Log P: 0.83815306
• Molar Refractivity: 61.0259 cm^3
• Polarizability: 23.485588 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

InterBioScreen - BB_NC-0089

Trans-Isomer