2-isocyanato-5-methylthiophene

• ChemBase ID: 77457
• Molecular Formular: C6H5NOS
• Molecular Mass: 139.175
• Monoisotopic Mass: 139.00918479
• SMILES: s1c(ccc1C)N=C=O
• Canonical SMILES: Cc1ccc(s1)N=C=O
• InChI: InChI=1S/C6H5NOS/c1-5-2-3-6(9-5)7-4-8/h2-3H,1H3
• InChIKey: TYOUGUHTXIYXLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-isocyanato-5-methylthiophene
• IUPAC Traditional name: 2-isocyanato-5-methylthiophene
• Synonyms: 5-Methylthien-2-yl isocyanate 97%

Database IDs

• CAS Number: 76536-99-7
• MDL Number: MFCD09817547
• PubChem SID: 162042329
• PubChem CID: 11629619

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4751003
• LogD (pH = 7.4): 2.4751003
• Log P: 2.4751003
• Molar Refractivity: 36.452 cm^3
• Polarizability: 13.119863 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful