{[(2,5-dimethoxyphenyl)methyl]sulfanyl}carbonitrile

• ChemBase ID: 52393
• Molecular Formular: C10H11NO2S
• Molecular Mass: 209.26484
• Monoisotopic Mass: 209.0510496
• SMILES: C(c1c(ccc(c1)OC)OC)SC#N
• Canonical SMILES: COc1ccc(cc1CSC#N)OC
• InChI: InChI=1S/C10H11NO2S/c1-12-9-3-4-10(13-2)8(5-9)6-14-7-11/h3-5H,6H2,1-2H3
• InChIKey: OCDNOFXTPAVZIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(2,5-dimethoxyphenyl)methyl]sulfanyl}carbonitrile
• IUPAC Traditional name: [(2,5-dimethoxyphenyl)methyl]sulfanylcarbonitrile
• Synonyms: 2,5-Dimethoxybenzyl thiocyanate

Database IDs

• MDL Number: MFCD09025688
• PubChem SID: 162057156
• PubChem CID: 45040720

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1981146
• LogD (pH = 7.4): 2.1981146
• Log P: 2.1981146
• Molar Refractivity: 57.5864 cm^3
• Polarizability: 21.993877 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%