thiophene-2-carbonyl isocyanate

• ChemBase ID: 257756
• Molecular Formular: C6H3NO2S
• Molecular Mass: 153.15852
• Monoisotopic Mass: 152.98844934
• SMILES: C(=O)(c1sccc1)N=C=O
• Canonical SMILES: O=C=NC(=O)c1cccs1
• InChI: InChI=1S/C6H3NO2S/c8-4-7-6(9)5-2-1-3-10-5/h1-3H
• InChIKey: AGXGGAVHNIUTIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thiophene-2-carbonyl isocyanate
• IUPAC Traditional name: thiophene-2-carbonyl isocyanate
• Synonyms: thiophene-2-carbonyl isocyanate

Database IDs

• MDL Number: MFCD09815710
• PubChem SID: 164313666
• PubChem CID: 12608539

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0372652
• LogD (pH = 7.4): 1.0372652
• Log P: 1.0372652
• Molar Refractivity: 35.3678 cm^3
• Polarizability: 13.3484535 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227°C
• Hydrophobicity(logP): -0.217

Product Information

• Purity: 95%