[(4-hydroxy-3-methoxyphenyl)sulfanyl]formonitrile

• ChemBase ID: 245209
• Molecular Formular: C8H7NO2S
• Molecular Mass: 181.21168
• Monoisotopic Mass: 181.01974947
• SMILES: C(#N)Sc1cc(c(cc1)O)OC
• Canonical SMILES: N#CSc1ccc(c(c1)OC)O
• InChI: InChI=1S/C8H7NO2S/c1-11-8-4-6(12-5-9)2-3-7(8)10/h2-4,10H,1H3
• InChIKey: VJFACVKPYJJDGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-hydroxy-3-methoxyphenyl)sulfanyl]formonitrile
• IUPAC Traditional name: [(4-hydroxy-3-methoxyphenyl)sulfanyl]formonitrile
• Synonyms: [(4-hydroxy-3-methoxyphenyl)sulfanyl]formonitrile

Database IDs

• MDL Number: MFCD02940745
• PubChem SID: 164301119
• PubChem CID: 698252

CALCULATED PROPERTIES

• Acid pKa: 8.976347
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.809265
• LogD (pH = 7.4): 1.7981223
• Log P: 1.809409
• Molar Refractivity: 48.3675 cm^3
• Polarizability: 18.21162 Å^3
• Polar Surface Area: 53.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80°C
• Hydrophobicity(logP): 1.737

Product Information

• Purity: 95%