(phenylsulfanyl)(pyrazin-2-yl)methanone

• ChemBase ID: 10561
• Molecular Formular: C11H8N2OS
• Molecular Mass: 216.25902
• Monoisotopic Mass: 216.03573389
• SMILES: c1cncc(n1)C(=O)Sc1ccccc1
• Canonical SMILES: O=C(c1cnccn1)Sc1ccccc1
• InChI: InChI=1S/C11H8N2OS/c14-11(10-8-12-6-7-13-10)15-9-4-2-1-3-5-9/h1-8H
• InChIKey: SHGTVHYSQCVCTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (phenylsulfanyl)(pyrazin-2-yl)methanone
• IUPAC Traditional name: (phenylsulfanyl)(pyrazin-2-yl)methanone
• Synonyms: S-Phenylpyrazine-2-carbothioate; Pyrazine-2-carbothioic acid, S-phenyl ester

Database IDs

• CAS Number: 121761-15-7
• MDL Number: MFCD03425980
• PubChem SID: 160973868
• PubChem CID: 3857575

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.859741
• LogD (pH = 7.4): 1.8597412
• Log P: 1.8597412
• Molar Refractivity: 59.6184 cm^3
• Polarizability: 23.093283 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%