dimethyl-1,3-oxazole-2-thiol

• ChemBase ID: 253300
• Molecular Formular: C5H7NOS
• Molecular Mass: 129.18018
• Monoisotopic Mass: 129.02483485
• SMILES: n1c(oc(c1C)C)S
• Canonical SMILES: Sc1oc(c(n1)C)C
• InChI: InChI=1S/C5H7NOS/c1-3-4(2)7-5(8)6-3/h1-2H3,(H,6,8)
• InChIKey: XEJIHKUDPINBCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 6670-14-0
• MDL Number: MFCD09040432
• PubChem SID: 164309210
• PubChem CID: 3036316

CALCULATED PROPERTIES

• Acid pKa: 6.8948326
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.007026
• LogD (pH = 7.4): 0.44945404
• Log P: 1.0235258
• Molar Refractivity: 33.9917 cm^3
• Polarizability: 12.933307 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 1.568

Product Information

• Purity: 95%