cyclohexanecarbonyl isothiocyanate

• ChemBase ID: 251311
• Molecular Formular: C8H11NOS
• Molecular Mass: 169.24404
• Monoisotopic Mass: 169.05613498
• SMILES: C(=NC(=O)C1CCCCC1)=S
• Canonical SMILES: S=C=NC(=O)C1CCCCC1
• InChI: InChI=1S/C8H11NOS/c10-8(9-6-11)7-4-2-1-3-5-7/h7H,1-5H2
• InChIKey: WSAOMDFBTKKMJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohexanecarbonyl isothiocyanate
• IUPAC Traditional name: cyclohexanecarbonyl isothiocyanate
• Synonyms: cyclohexanecarbonyl isothiocyanate

Database IDs

• CAS Number: 27699-51-0
• MDL Number: MFCD08271814
• PubChem SID: 164307221
• PubChem CID: 6993632

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4959812
• LogD (pH = 7.4): 2.4959812
• Log P: 2.4959812
• Molar Refractivity: 47.0005 cm^3
• Polarizability: 18.687122 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 3.011

Product Information

• Purity: 95%