(3S,4S)-4-benzamidothiolan-3-yl acetate

• ChemBase ID: 185160
• Molecular Formular: C13H15NO3S
• Molecular Mass: 265.3281
• Monoisotopic Mass: 265.07726435
• SMILES: C(=O)(N[C@H]1[C@H](OC(=O)C)CSC1)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)N[C@@H]1CSC[C@H]1OC(=O)C
• InChI: InChI=1S/C13H15NO3S/c1-9(15)17-12-8-18-7-11(12)14-13(16)10-5-3-2-4-6-10/h2-6,11-12H,7-8H2,1H3,(H,14,16)/t11-,12-/m1/s1
• InChIKey: LXWGFYRUAGBBNK-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241070
• PubChem CID: 811798

CALCULATED PROPERTIES

• Acid pKa: 15.050072
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.279278
• LogD (pH = 7.4): 1.2792785
• Log P: 1.2792785
• Molar Refractivity: 70.1774 cm^3
• Polarizability: 27.32899 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds