2-(methylsulfanyl)-1,3-thiazole

• ChemBase ID: 144632
• Molecular Formular: C4H5NS2
• Molecular Mass: 131.2192
• Monoisotopic Mass: 130.98634117
• SMILES: CSc1nccs1
• Canonical SMILES: CSc1nccs1
• InChI: InChI=1S/C4H5NS2/c1-6-4-5-2-3-7-4/h2-3H,1H3
• InChIKey: VQNOAXZUEKPSJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-1,3-thiazole
• IUPAC Traditional name: 2-(methylsulfanyl)-1,3-thiazole
• Synonyms: 2-Methylthiothiazole; 2-(Methylmercapto)thiazole; 2-(Methylthio)thiazole; 2-甲硫基噻唑; 2-(甲硫基)噻唑

Database IDs

• CAS Number: 5053-24-7
• MDL Number: MFCD00858981
• PubChem SID: 162238844; 24879751
• PubChem CID: 2760100

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9444418
• LogD (pH = 7.4): 1.944505
• Log P: 1.9445057
• Molar Refractivity: 33.4986 cm^3
• Polarizability: 13.033278 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 205-207 °C(lit.); 205-207°C
• Flash Point: 194 °F; 90 °C; 90°C(195°F)
• Density: 1.271; 1.271 g/mL at 25 °C(lit.)
• Refractive Index: 1.6080; n20/D 1.6080(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C4H5NS2

DETAILS

Sigma Aldrich - 558524

Packaging
25 g in glass bottle