(octylsulfanyl)carbonitrile

• ChemBase ID: 112703
• Molecular Formular: C9H17NS
• Molecular Mass: 171.30298
• Monoisotopic Mass: 171.10817055
• SMILES: CCCCCCCCSC#N
• Canonical SMILES: CCCCCCCCSC#N
• InChI: InChI=1S/C9H17NS/c1-2-3-4-5-6-7-8-11-9-10/h2-8H2,1H3
• InChIKey: FGVYCHQRRXDRAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (octylsulfanyl)carbonitrile
• IUPAC Traditional name: 1-thiocyanato-octane
• Synonyms: n-OCTYLTHIOCYANATE

Database IDs

• CAS Number: 19942-78-0
• EC Number: 243-436-9
• PubChem SID: 162098248
• PubChem CID: 29864

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8911579
• LogD (pH = 7.4): 3.8911579
• Log P: 3.8911579
• Molar Refractivity: 52.325 cm^3
• Polarizability: 20.260237 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: XL1650000

DETAILS

MP Biomedicals - 05225420

MP Biomedicals Rare Chemical collection