4-methyl-1,3-thiazole-2-thiol

• ChemBase ID: 78346
• Molecular Formular: C4H5NS2
• Molecular Mass: 131.2192
• Monoisotopic Mass: 130.98634117
• SMILES: n1c(scc1C)S
• Canonical SMILES: Cc1csc(n1)S
• InChI: InChI=1S/C4H5NS2/c1-3-2-7-4(6)5-3/h2H,1H3,(H,5,6)
• InChIKey: NLHAIPFBNQZTMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1,3-thiazole-2-thiol
• IUPAC Traditional name: 4-methyl-1,3-thiazole-2-thiol
• Synonyms: 4-Methylthiazole-2-thiol; 4-Methyl-2(3H)-thiazolethione; 2-Mercapto-4-methylthiazole; 4-methyl-1,3-thiazole-2-thiol; 4-Methyl-1,3-thiazole-2-thiol 97%; 4-甲硫基唑-2-硫醇

Database IDs

• CAS Number: 4498-39-9
• MDL Number: MFCD00798571
• PubChem SID: 162043115
• PubChem CID: 1201418

CALCULATED PROPERTIES

• Acid pKa: 7.1930737
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5324132
• LogD (pH = 7.4): 1.1496116
• Log P: 1.5408659
• Molar Refractivity: 33.341 cm^3
• Polarizability: 12.949239 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86-89°C; 86-89°C
• Hydrophobicity(logP): 1.863

Safety Information

• Storage Warning: Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%