2-isocyanatothiophene

• ChemBase ID: 117894
• Molecular Formular: C5H3NOS
• Molecular Mass: 125.14842
• Monoisotopic Mass: 124.99353472
• SMILES: c1(N=C=O)sccc1
• Canonical SMILES: O=C=Nc1cccs1
• InChI: InChI=1S/C5H3NOS/c7-4-6-5-2-1-3-8-5/h1-3H
• InChIKey: QVLWPBIUVXZGRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-isocyanatothiophene
• IUPAC Traditional name: 2-isocyanatothiophene
• Synonyms: 2-isocyanatothiophene

Database IDs

• CAS Number: 2048-57-9
• MDL Number: MFCD02677700
• PubChem SID: 162089475
• PubChem CID: 2776375

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8292394
• LogD (pH = 7.4): 1.8292394
• Log P: 1.8292394
• Molar Refractivity: 31.3957 cm^3
• Polarizability: 11.373171 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.11

Product Information

• Purity: 95+%