2-isocyanato-5-phenylthiophene

• ChemBase ID: 80573
• Molecular Formular: C11H7NOS
• Molecular Mass: 201.24438
• Monoisotopic Mass: 201.02483485
• SMILES: s1c(ccc1N=C=O)c1ccccc1
• Canonical SMILES: O=C=Nc1ccc(s1)c1ccccc1
• InChI: InChI=1S/C11H7NOS/c13-8-12-11-7-6-10(14-11)9-4-2-1-3-5-9/h1-7H
• InChIKey: HEDGSHFNFRGBDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-isocyanato-5-phenylthiophene
• IUPAC Traditional name: 2-isocyanato-5-phenylthiophene
• Synonyms: 5-Phenyl-2-thienyl isocyanate

Database IDs

• CAS Number: 321309-34-6
• MDL Number: MFCD02681998
• PubChem SID: 162067693
• PubChem CID: 2776311

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4731708
• LogD (pH = 7.4): 3.4731708
• Log P: 3.4731708
• Molar Refractivity: 56.316 cm^3
• Polarizability: 22.263124 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant