(3S,4S)-4-benzamidothiolan-3-yl 2-phenylacetate

• ChemBase ID: 183488
• Molecular Formular: C19H19NO3S
• Molecular Mass: 341.42406
• Monoisotopic Mass: 341.10856447
• SMILES: C(=O)(N[C@H]1[C@H](OC(=O)Cc2ccccc2)CSC1)c1ccccc1
• Canonical SMILES: O=C(O[C@@H]1CSC[C@H]1NC(=O)c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C19H19NO3S/c21-18(11-14-7-3-1-4-8-14)23-17-13-24-12-16(17)20-19(22)15-9-5-2-6-10-15/h1-10,16-17H,11-13H2,(H,20,22)/t16-,17-/m1/s1
• InChIKey: LQEYWPRGXIQMAA-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-benzamidothiolan-3-yl 2-phenylacetate
• IUPAC Traditional name: (3S,4S)-4-benzamidothiolan-3-yl 2-phenylacetate

Database IDs

• PubChem SID: 164239398
• PubChem CID: 6546023

CALCULATED PROPERTIES

• Acid pKa: 15.050072
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.113618
• LogD (pH = 7.4): 3.1136184
• Log P: 3.1136184
• Molar Refractivity: 94.8993 cm^3
• Polarizability: 36.900074 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds