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

• ChemBase ID: 186222
• Molecular Formular: C12H15NO3S
• Molecular Mass: 253.3174
• Monoisotopic Mass: 253.07726435
• SMILES: C(=O)(N[C@H]1[C@@H](CSC1)O)OCc1ccccc1
• Canonical SMILES: O[C@@H]1CSC[C@H]1NC(=O)OCc1ccccc1
• InChI: InChI=1S/C12H15NO3S/c14-11-8-17-7-10(11)13-12(15)16-6-9-4-2-1-3-5-9/h1-5,10-11,14H,6-8H2,(H,13,15)/t10-,11-/m1/s1
• InChIKey: TYXINEUEWQXFFF-GHMZBOCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[(3S,4S)-4-hydroxythiolan-3-yl]carbamate
• IUPAC Traditional name: benzyl N-[(3S,4S)-4-hydroxythiolan-3-yl]carbamate

Database IDs

• PubChem SID: 164242132
• PubChem CID: 6546265

CALCULATED PROPERTIES

• Acid pKa: 13.7576275
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3277429
• LogD (pH = 7.4): 1.3277427
• Log P: 1.3277429
• Molar Refractivity: 66.5916 cm^3
• Polarizability: 26.244501 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Trans Isomer
• Classification: Rare Derivatives of Natural Compounds