2-(isocyanatomethyl)thiophene

• ChemBase ID: 117904
• Molecular Formular: C6H5NOS
• Molecular Mass: 139.175
• Monoisotopic Mass: 139.00918479
• SMILES: C(=NCc1sccc1)=O
• Canonical SMILES: O=C=NCc1cccs1
• InChI: InChI=1S/C6H5NOS/c8-5-7-4-6-2-1-3-9-6/h1-3H,4H2
• InChIKey: CDDYYRHLZPJLPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(isocyanatomethyl)thiophene
• IUPAC Traditional name: 2-(isocyanatomethyl)thiophene
• Synonyms: 2-(Isocyanatomethyl)thiophene

Database IDs

• CAS Number: 71189-20-3
• MDL Number: MFCD08060606
• PubChem SID: 162089851
• PubChem CID: 15890621

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5947349
• LogD (pH = 7.4): 1.5947349
• Log P: 1.5947349
• Molar Refractivity: 34.8407 cm^3
• Polarizability: 13.198962 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.48

Product Information

• Purity: 95+%