3-hydroxy-4-[(pyridin-3-ylmethyl)amino]-1$l^{6}-thiolane-1,1-dione

• ChemBase ID: 30216
• Molecular Formular: C10H14N2O3S
• Molecular Mass: 242.29476
• Monoisotopic Mass: 242.07251332
• SMILES: S1(=O)(=O)CC(C(C1)O)NCc1cnccc1
• Canonical SMILES: OC1CS(=O)(=O)CC1NCc1cccnc1
• InChI: InChI=1S/C10H14N2O3S/c13-10-7-16(14,15)6-9(10)12-5-8-2-1-3-11-4-8/h1-4,9-10,12-13H,5-7H2
• InChIKey: HNCRLYXMUJVCNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-4-[(pyridin-3-ylmethyl)amino]-1$l^{6}-thiolane-1,1-dione
• IUPAC Traditional name: 3-hydroxy-4-[(pyridin-3-ylmethyl)amino]-1$l^{6}-thiolane-1,1-dione
• Synonyms: 1,1-Dioxo-4-[(pyridin-3-ylmethyl)-amino]-tetrahydro-1lambda*6*-thiophen-3-ol; 4-[(Pyridin-3-ylmethyl)amino]tetrahydrothiophene-3-ol 1,1-dioxide

Database IDs

• MDL Number: MFCD02360578
• PubChem SID: 160993523
• PubChem CID: 651227

CALCULATED PROPERTIES

• Acid pKa: 13.720259
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.344868
• LogD (pH = 7.4): -1.8299836
• Log P: -1.5962888
• Molar Refractivity: 58.3836 cm^3
• Polarizability: 24.268948 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false