{[(3,4-dichlorophenyl)methyl]sulfanyl}carbonitrile

• ChemBase ID: 52374
• Molecular Formular: C8H5Cl2NS
• Molecular Mass: 218.103
• Monoisotopic Mass: 216.95197553
• SMILES: C(c1cc(c(cc1)Cl)Cl)SC#N
• Canonical SMILES: N#CSCc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C8H5Cl2NS/c9-7-2-1-6(3-8(7)10)4-12-5-11/h1-3H,4H2
• InChIKey: TYOSYBTXMFSKGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(3,4-dichlorophenyl)methyl]sulfanyl}carbonitrile
• IUPAC Traditional name: [(3,4-dichlorophenyl)methyl]sulfanylcarbonitrile
• Synonyms: 3,4-Dichlorobenzyl thiocyanate

Database IDs

• MDL Number: MFCD09025685
• PubChem SID: 162057137
• PubChem CID: 14721766

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7215466
• LogD (pH = 7.4): 3.7215466
• Log P: 3.7215466
• Molar Refractivity: 54.2696 cm^3
• Polarizability: 20.755213 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT-HARMFUL
• TSCA Listed: false

Product Information

• Purity: 98%