3-(1H-1,3-benzodiazol-2-ylmethyl)-1λ6-thiolane-1,1-dione

• ChemBase ID: 250039
• Molecular Formular: C12H14N2O2S
• Molecular Mass: 250.31676
• Monoisotopic Mass: 250.0775987
• SMILES: S1(=O)(=O)CC(Cc2nc3c([nH]2)cccc3)CC1
• Canonical SMILES: O=S1(=O)CCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C12H14N2O2S/c15-17(16)6-5-9(8-17)7-12-13-10-3-1-2-4-11(10)14-12/h1-4,9H,5-8H2,(H,13,14)
• InChIKey: XRLSZXLOVAUTJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-2-ylmethyl)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-(1H-1,3-benzodiazol-2-ylmethyl)-1λ^6-thiolane-1,1-dione
• Synonyms: 2-[(1,1-dioxidotetrahydrothien-3-yl)methyl]-1H-benzimidazole

Database IDs

• MDL Number: MFCD07339058
• PubChem SID: 164305949
• PubChem CID: 4962891

CALCULATED PROPERTIES

• Acid pKa: 11.828086
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2692606
• LogD (pH = 7.4): 0.50038385
• Log P: 0.5044183
• Molar Refractivity: 65.4115 cm^3
• Polarizability: 27.29137 Å^3
• Polar Surface Area: 62.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 158°C
• Hydrophobicity(logP): 0.146

Product Information

• Purity: 95%