5-tert-butyl-1,3-thiazole-2-thiol

• ChemBase ID: 238130
• Molecular Formular: C7H11NS2
• Molecular Mass: 173.29894
• Monoisotopic Mass: 173.03329136
• SMILES: s1c(ncc1C(C)(C)C)S
• Canonical SMILES: CC(c1cnc(s1)S)(C)C
• InChI: InChI=1S/C7H11NS2/c1-7(2,3)5-4-8-6(9)10-5/h4H,1-3H3,(H,8,9)
• InChIKey: AQSMZEXHHYEHHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-1,3-thiazole-2-thiol
• IUPAC Traditional name: 5-tert-butyl-1,3-thiazole-2-thiol
• Synonyms: 5-tert-butyl-1,3-thiazole-2-thiol

Database IDs

• MDL Number: MFCD18451966
• PubChem SID: 164294040
• PubChem CID: 12246972

CALCULATED PROPERTIES

• Acid pKa: 7.549669
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.083078
• LogD (pH = 7.4): 2.8657577
• Log P: 3.0869915
• Molar Refractivity: 47.1995 cm^3
• Polarizability: 18.458841 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 3.19

Product Information

• Purity: 95%