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

• ChemBase ID: 282778
• Molecular Formular: C9H9NOS
• Molecular Mass: 179.23886
• Monoisotopic Mass: 179.04048491
• SMILES: c1(sc2c(c1)CCCC2)N=C=O
• Canonical SMILES: O=C=Nc1cc2c(s1)CCCC2
• InChI: InChI=1S/C9H9NOS/c11-6-10-9-5-7-3-1-2-4-8(7)12-9/h5H,1-4H2
• InChIKey: VZDZCCKBPSGCKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-isocyanato-4,5,6,7-tetrahydro-1-benzothiophene
• IUPAC Traditional name: 2-isocyanato-4,5,6,7-tetrahydro-1-benzothiophene
• Synonyms: 2-isocyanato-4,5,6,7-tetrahydro-1-benzothiophene

Database IDs

• MDL Number: MFCD11130324
• PubChem SID: 180668309
• PubChem CID: 28388432

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.413933
• LogD (pH = 7.4): 3.413933
• Log P: 3.413933
• Molar Refractivity: 48.816 cm^3
• Polarizability: 17.811728 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.673

Product Information

• Purity: 95%