1,3-thiazole-2-thiol

• ChemBase ID: 89758
• Molecular Formular: C3H3NS2
• Molecular Mass: 117.19262
• Monoisotopic Mass: 116.9706911
• SMILES: n1c(scc1)S
• Canonical SMILES: Sc1nccs1
• InChI: InChI=1S/C3H3NS2/c5-3-4-1-2-6-3/h1-2H,(H,4,5)
• InChIKey: OCVLSHAVSIYKLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-thiazole-2-thiol
• IUPAC Traditional name: 1,3-thiazole-2-thiol
• Synonyms: 2(3H)-Thiazolethione; 2-Mercaptothiazole; 2-Mercapto-1,3-thiazole; 1,3-Thiazole-2-thiol 98%; 1,3-thiazole-2-thiol; 2-巯基噻唑

Database IDs

• CAS Number: 82358-09-6
• EC Number: 423-680-4
• MDL Number: MFCD00022449
• Beilstein Number: 635950
• PubChem SID: 162076614
• PubChem CID: 1201387

CALCULATED PROPERTIES

• Acid pKa: 6.6838727
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3829273
• LogD (pH = 7.4): 0.69433886
• Log P: 1.4094958
• Molar Refractivity: 28.7495 cm^3
• Polarizability: 11.199833 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-80°C; 79-80°C
• Hydrophobicity(logP): 1.08

Safety Information

• Storage Warning: Harmful/Irritant/Stench
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 95%; 97%

REFERENCES

• Probably exists almost exclusively as the tautomer 2(3H)-thiazolethione; CAS registry no. [5685-05-2].