2-(methylsulfanyl)pyrazine

• ChemBase ID: 135658
• Molecular Formular: C5H6N2S
• Molecular Mass: 126.17954
• Monoisotopic Mass: 126.0251692
• SMILES: CSc1cnccn1
• Canonical SMILES: CSc1cnccn1
• InChI: InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3
• InChIKey: KBPBOWBQRUXMFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)pyrazine
• IUPAC Traditional name: 2-methylthiopyrazine
• Synonyms: Methyl pyrazinyl sulfide; 2-(Methylthio)pyrazine; 2-(Methylmercapto)pyrazine; 吡嗪甲基硫醚; 2-(甲硫基)吡嗪; 2-(甲硫基)哌嗪

Database IDs

• CAS Number: 21948-70-9
• EC Number: 244-675-1
• MDL Number: MFCD00041024
• Beilstein Number: 878423
• PubChem SID: 162229931; 24901571
• PubChem CID: 519907
• FEMA ID: 3231
• Flavis Number: 14.034

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.76057374
• LogD (pH = 7.4): 0.7605756
• Log P: 0.76057565
• Molar Refractivity: 34.8166 cm^3
• Polarizability: 13.43818 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42-46°C; 44-47 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41; 36/37/38
• Safety Statements: 26-37; 26-39
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥96.5%; 99%
• Empirical Formula (Hill Notation): C5H6N2S