4-isocyanato-4,5,6,7-tetrahydro-1-benzothiophene

• ChemBase ID: 243061
• Molecular Formular: C9H9NOS
• Molecular Mass: 179.23886
• Monoisotopic Mass: 179.04048491
• SMILES: c12c(scc1)CCCC2N=C=O
• Canonical SMILES: C1CCc2c(C1N=C=O)ccs2
• InChI: InChI=1S/C9H9NOS/c11-6-10-8-2-1-3-9-7(8)4-5-12-9/h4-5,8H,1-3H2
• InChIKey: KWCVBPCODOEVHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-isocyanato-4,5,6,7-tetrahydro-1-benzothiophene
• IUPAC Traditional name: 4-isocyanato-4,5,6,7-tetrahydro-1-benzothiophene
• Synonyms: 4-isocyanato-4,5,6,7-tetrahydro-1-benzothiophene

Database IDs

• MDL Number: MFCD18269717
• PubChem SID: 164298971
• PubChem CID: 20537301

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5835278
• LogD (pH = 7.4): 2.5835278
• Log P: 2.5835278
• Molar Refractivity: 47.1765 cm^3
• Polarizability: 17.892365 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.933

Product Information

• Purity: 95%