(3S,4S)-4-(benzylamino)thiolan-3-ol

• ChemBase ID: 183725
• Molecular Formular: C11H15NOS
• Molecular Mass: 209.3079
• Monoisotopic Mass: 209.08743511
• SMILES: [C@H]1(NCc2ccccc2)[C@@H](CSC1)O
• Canonical SMILES: O[C@@H]1CSC[C@H]1NCc1ccccc1
• InChI: InChI=1S/C11H15NOS/c13-11-8-14-7-10(11)12-6-9-4-2-1-3-5-9/h1-5,10-13H,6-8H2/t10-,11-/m1/s1
• InChIKey: QYXKARVYASZTJQ-GHMZBOCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(benzylamino)thiolan-3-ol
• IUPAC Traditional name: (3S,4S)-4-(benzylamino)thiolan-3-ol

Database IDs

• PubChem SID: 164239635
• PubChem CID: 6546035

CALCULATED PROPERTIES

• Acid pKa: 14.240529
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6849312
• LogD (pH = 7.4): -0.1699867
• Log P: 1.3221855
• Molar Refractivity: 60.2988 cm^3
• Polarizability: 24.018944 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds