2-isocyanato-1-benzothiophene

• ChemBase ID: 247982
• Molecular Formular: C9H5NOS
• Molecular Mass: 175.2071
• Monoisotopic Mass: 175.00918479
• SMILES: c1(sc2c(c1)cccc2)N=C=O
• Canonical SMILES: O=C=Nc1cc2c(s1)cccc2
• InChI: InChI=1S/C9H5NOS/c11-6-10-9-5-7-3-1-2-4-8(7)12-9/h1-5H
• InChIKey: OLFUDAIDLACCQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-isocyanato-1-benzothiophene
• IUPAC Traditional name: 2-isocyanato-1-benzothiophene
• Synonyms: 2-isocyanato-1-benzothiophene

Database IDs

• MDL Number: MFCD14660418
• PubChem SID: 164303892
• PubChem CID: 15658399

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9248223
• LogD (pH = 7.4): 2.9248223
• Log P: 2.9248223
• Molar Refractivity: 47.63 cm^3
• Polarizability: 18.820314 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.485

Product Information

• Purity: 95%