(decylsulfanyl)carbonitrile

• ChemBase ID: 108119
• Molecular Formular: C11H21NS
• Molecular Mass: 199.35614
• Monoisotopic Mass: 199.13947068
• SMILES: CCCCCCCCCCSC#N
• Canonical SMILES: CCCCCCCCCCSC#N
• InChI: InChI=1S/C11H21NS/c1-2-3-4-5-6-7-8-9-10-13-11-12/h2-10H2,1H3
• InChIKey: SSHHEEVAWJSEPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (decylsulfanyl)carbonitrile
• IUPAC Traditional name: thiocyanic acid, decyl ester
• Synonyms: n-DECYL THIOCYANATE

Database IDs

• CAS Number: 5349-20-2
• PubChem SID: 162094098
• PubChem CID: 79301

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.7802954
• LogD (pH = 7.4): 4.7802954
• Log P: 4.7802954
• Molar Refractivity: 61.527 cm^3
• Polarizability: 23.950714 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05206124

MP Biomedicals Rare Chemical collection