{[(4-methylphenyl)methyl]sulfanyl}carbonitrile

• ChemBase ID: 52492
• Molecular Formular: C9H9NS
• Molecular Mass: 163.23946
• Monoisotopic Mass: 163.04557029
• SMILES: C(c1ccc(cc1)C)SC#N
• Canonical SMILES: N#CSCc1ccc(cc1)C
• InChI: InChI=1S/C9H9NS/c1-8-2-4-9(5-3-8)6-11-7-10/h2-5H,6H2,1H3
• InChIKey: DFKZGPBKYUQGAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(4-methylphenyl)methyl]sulfanyl}carbonitrile
• IUPAC Traditional name: [(4-methylphenyl)methyl]sulfanylcarbonitrile
• Synonyms: 4-Methylbenzyl thiocyanate

Database IDs

• CAS Number: 18991-39-4
• MDL Number: MFCD09025707
• PubChem SID: 162057255
• PubChem CID: 186039

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0268786
• LogD (pH = 7.4): 3.0268786
• Log P: 3.0268786
• Molar Refractivity: 49.7012 cm^3
• Polarizability: 18.730669 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%