1,2-dihydropyrazine-2-thione

• ChemBase ID: 253586
• Molecular Formular: C4H4N2S
• Molecular Mass: 112.15296
• Monoisotopic Mass: 112.00951914
• SMILES: n1cc[nH]c(=S)c1
• Canonical SMILES: S=c1cncc[nH]1
• InChI: InChI=1S/C4H4N2S/c7-4-3-5-1-2-6-4/h1-3H,(H,6,7)
• InChIKey: HKAVADYDPYUPRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dihydropyrazine-2-thione
• IUPAC Traditional name: 1H-pyrazine-2-thione
• Synonyms: 1,2-dihydropyrazine-2-thione

Database IDs

• MDL Number: MFCD00235012
• PubChem SID: 164309496
• PubChem CID: 3716002

CALCULATED PROPERTIES

• Acid pKa: 10.11843
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.4564406
• LogD (pH = 7.4): 0.59318423
• Log P: 0.59600544
• Molar Refractivity: 32.5722 cm^3
• Polarizability: 12.433542 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.629

Product Information

• Purity: 95%