2-methyl-3-(methylsulfanyl)pyrazine; 2-methyl-5-(methylsulfanyl)pyrazine

• ChemBase ID: 151085
• Molecular Formular: C12H16N4S2
• Molecular Mass: 280.41224
• Monoisotopic Mass: 280.08163853
• SMILES: Cc1cnc(cn1)SC.Cc1c(nccn1)SC
• Canonical SMILES: CSc1nccnc1C.CSc1cnc(cn1)C
• InChI: InChI=1S/2C6H8N2S/c1-5-3-8-6(9-2)4-7-5;1-5-6(9-2)8-4-3-7-5/h2*3-4H,1-2H3
• InChIKey: PYWKOMLPQRZQSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-(methylsulfanyl)pyrazine; 2-methyl-5-(methylsulfanyl)pyrazine
• IUPAC Traditional name: 2-methyl-3-(methylsulfanyl)pyrazine; 2-methyl-5-(methylsulfanyl)pyrazine
• Synonyms: (Methylthio)methylpyrazine, mixture of isomers

Database IDs

• CAS Number: 67952-65-2
• EC Number: 267-918-3
• PubChem SID: 162245243; 24901554
• PubChem CID: 16220106
• FEMA ID: 3208
• Council of Europe Number: 2290
• Flavis Number: 14.035

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.891937
• LogD (pH = 7.4): 0.89194566
• Log P: 0.8919458
• Molar Refractivity: 39.4081 cm^3
• Polarizability: 15.201742 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 192.2 °F; 89 °C
• Density: 1.145 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.583(lit.)
• Organoleptic: almond; caramel; musty; vegetable; coffee

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%
• Grade: Halal; Kosher
• Empirical Formula (Hill Notation): C6H8N2S

DETAILS

Sigma Aldrich - W320803

Biochem/physiol Actions
Taste at 3-10 ppm
Packaging
1 kg in glass bottle
1 sample in glass bottle
25, 100 g in glass bottle