2-(4-isocyanatophenyl)thiophene

• ChemBase ID: 101096
• Molecular Formular: C11H7NOS
• Molecular Mass: 201.24438
• Monoisotopic Mass: 201.02483485
• SMILES: c1(sccc1)c1ccc(N=C=O)cc1
• Canonical SMILES: O=C=Nc1ccc(cc1)c1cccs1
• InChI: InChI=1S/C11H7NOS/c13-8-12-10-5-3-9(4-6-10)11-2-1-7-14-11/h1-7H
• InChIKey: VAIMUKOMXZUAKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-isocyanatophenyl)thiophene
• IUPAC Traditional name: 2-(4-isocyanatophenyl)thiophene
• Synonyms: 2-(4-isocyanatophenyl)thiophene

Database IDs

• CAS Number: 852180-40-6
• MDL Number: MFCD07368501
• PubChem SID: 162089142
• PubChem CID: 4961260

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.307175
• LogD (pH = 7.4): 3.307175
• Log P: 3.307175
• Molar Refractivity: 57.1561 cm^3
• Polarizability: 22.238144 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%