(pyrazin-2-yl)methanethiol

• ChemBase ID: 797507
• Molecular Formular: C5H6N2S
• Molecular Mass: 126.17954
• Monoisotopic Mass: 126.0251692
• SMILES: c1c(nccn1)CS
• Canonical SMILES: SCc1cnccn1
• InChI: InChI=1S/C5H6N2S/c8-4-5-3-6-1-2-7-5/h1-3,8H,4H2
• InChIKey: VQFGDOHENLRPFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (pyrazin-2-yl)methanethiol
• IUPAC Traditional name: pyrazinemethanethiol
• Synonyms: 2-Mercaptomethylpyrazine

Database IDs

• CAS Number: 59021-02-2

CALCULATED PROPERTIES

• Acid pKa: 9.745651
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.10419219
• LogD (pH = 7.4): -0.1059776
• Log P: -0.104163446
• Molar Refractivity: 34.1649 cm^3
• Polarizability: 13.429472 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%