2-(cyanosulfanyl)-1-(2-hydroxyphenyl)ethan-1-one

• ChemBase ID: 90792
• Molecular Formular: C9H7NO2S
• Molecular Mass: 193.22238
• Monoisotopic Mass: 193.01974947
• SMILES: O=C(c1c(cccc1)O)CSC#N
• Canonical SMILES: N#CSCC(=O)c1ccccc1O
• InChI: InChI=1S/C9H7NO2S/c10-6-13-5-9(12)7-3-1-2-4-8(7)11/h1-4,11H,5H2
• InChIKey: LQAMXNSPRMVZLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyanosulfanyl)-1-(2-hydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 2-(cyanosulfanyl)-1-(2-hydroxyphenyl)ethanone
• Synonyms: 2-(2-Hydroxyphenyl)-2-oxoethyl thiocyanate; 2-Hydroxyphenacyl thiocyanate 97%

Database IDs

• MDL Number: MFCD08445679
• PubChem SID: 162077523
• PubChem CID: 26967175

CALCULATED PROPERTIES

• Acid pKa: 10.090659
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1600742
• LogD (pH = 7.4): 2.159207
• Log P: 2.1600852
• Molar Refractivity: 52.0284 cm^3
• Polarizability: 19.473778 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic