dimethyl-1,3-thiazole-2-thiol

• ChemBase ID: 278942
• Molecular Formular: C5H7NS2
• Molecular Mass: 145.24578
• Monoisotopic Mass: 145.00199123
• SMILES: n1c(sc(c1C)C)S
• Canonical SMILES: Sc1sc(c(n1)C)C
• InChI: InChI=1S/C5H7NS2/c1-3-4(2)8-5(7)6-3/h1-2H3,(H,6,7)
• InChIKey: KKHBRTFQIYIHEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl-1,3-thiazole-2-thiol
• IUPAC Traditional name: dimethyl-1,3-thiazole-2-thiol
• Synonyms: 4,5-dimethyl-1,3-thiazole-2-thiol

Database IDs

• MDL Number: MFCD00037895
• PubChem SID: 164334852
• PubChem CID: 817026

CALCULATED PROPERTIES

• Acid pKa: 7.544118
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1827328
• LogD (pH = 7.4): 1.9633263
• Log P: 2.1867268
• Molar Refractivity: 38.3973 cm^3
• Polarizability: 14.70373 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 2.312

Product Information

• Purity: 95%