3-isocyanato-1-(thiophene-2-sulfonyl)piperidine

• ChemBase ID: 241890
• Molecular Formular: C10H12N2O3S2
• Molecular Mass: 272.34388
• Monoisotopic Mass: 272.02893425
• SMILES: S(=O)(=O)(N1CC(N=C=O)CCC1)c1sccc1
• Canonical SMILES: O=C=NC1CCCN(C1)S(=O)(=O)c1cccs1
• InChI: InChI=1S/C10H12N2O3S2/c13-8-11-9-3-1-5-12(7-9)17(14,15)10-4-2-6-16-10/h2,4,6,9H,1,3,5,7H2
• InChIKey: NQOAJKKHTDMYQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-isocyanato-1-(thiophene-2-sulfonyl)piperidine
• IUPAC Traditional name: 3-isocyanato-1-(thiophene-2-sulfonyl)piperidine
• Synonyms: 3-isocyanato-1-(thiophene-2-sulfonyl)piperidine

Database IDs

• MDL Number: MFCD09929527
• PubChem SID: 164297800
• PubChem CID: 24691284

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2244867
• LogD (pH = 7.4): 1.2244867
• Log P: 1.2244867
• Molar Refractivity: 62.8554 cm^3
• Polarizability: 25.245209 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.474

Product Information

• Purity: 95%