2-(2-isocyanatopropyl)thiophene

• ChemBase ID: 279109
• Molecular Formular: C8H9NOS
• Molecular Mass: 167.22816
• Monoisotopic Mass: 167.04048491
• SMILES: C(=NC(Cc1sccc1)C)=O
• Canonical SMILES: O=C=NC(Cc1cccs1)C
• InChI: InChI=1S/C8H9NOS/c1-7(9-6-10)5-8-3-2-4-11-8/h2-4,7H,5H2,1H3
• InChIKey: JSCBCQPUPGCGAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-isocyanatopropyl)thiophene
• IUPAC Traditional name: 2-(2-isocyanatopropyl)thiophene
• Synonyms: 2-(2-isocyanatopropyl)thiophene

Database IDs

• MDL Number: MFCD11612970
• PubChem SID: 164335019
• PubChem CID: 21753713

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.299971
• LogD (pH = 7.4): 2.299971
• Log P: 2.299971
• Molar Refractivity: 44.1249 cm^3
• Polarizability: 16.780766 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.448

Product Information

• Purity: 95%