2-(pyrazin-2-yl)ethane-1-thiol

• ChemBase ID: 150154
• Molecular Formular: C6H8N2S
• Molecular Mass: 140.20612
• Monoisotopic Mass: 140.04081927
• SMILES: c1cnc(cn1)CCS
• Canonical SMILES: SCCc1cnccn1
• InChI: InChI=1S/C6H8N2S/c9-4-1-6-5-7-2-3-8-6/h2-3,5,9H,1,4H2
• InChIKey: QKVWBAMZPUHCMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrazin-2-yl)ethane-1-thiol
• IUPAC Traditional name: pyrazineethanethiol
• Synonyms: Mercaptoethylpyrazine; Pyrazineethanethiol; 2-Pyrazinylethanethiol; 2-(2-Mercaptoethyl)pyrazine; 2-(2-巯基乙基)吡嗪; 2-吡嗪基乙硫醇; 2-(2-巯基乙基)吡嗪

Database IDs

• CAS Number: 35250-53-4
• MDL Number: MFCD00053160
• PubChem SID: 162244315; 24901570
• PubChem CID: 61945
• FEMA ID: 3230
• Council of Europe Number: 2285
• Flavis Number: 14.031

CALCULATED PROPERTIES

• Acid pKa: 10.146776
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3403783
• LogD (pH = 7.4): 0.33968362
• Log P: 0.34040523
• Molar Refractivity: 38.7659 cm^3
• Polarizability: 15.194099 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 105-110 °C/20 mmHg(lit.); 105-110°C/20mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.142; 1.142 g/mL at 25 °C(lit.)
• Refractive Index: 1.5600; n20/D 1.567(lit.)
• Organoleptic: meaty; sulfurous; vegetable

Safety Information

• RTECS: KJ2551000
• European Hazard Symbols: Toxic (T)
• UN Number: 2810; UN2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 25-36/37/38
• Safety Statements: 26-36/37-45; 36/37-45
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97%; 97%
• Grade: FG; Halal; Kosher
• Empirical Formula (Hill Notation): C6H8N2S

DETAILS

Sigma Aldrich - W323004

Packaging
1 kg in glass bottle
1 sample in glass bottle
25, 100 g in glass bottle