(dimethyl-1,2-oxazol-4-yl)methanethiol

• ChemBase ID: 234690
• Molecular Formular: C6H9NOS
• Molecular Mass: 143.20676
• Monoisotopic Mass: 143.04048491
• SMILES: c1(c(onc1C)C)CS
• Canonical SMILES: SCc1c(C)noc1C
• InChI: InChI=1S/C6H9NOS/c1-4-6(3-9)5(2)8-7-4/h9H,3H2,1-2H3
• InChIKey: XWMCJLFTATZHEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (dimethyl-1,2-oxazol-4-yl)methanethiol
• IUPAC Traditional name: (dimethyl-1,2-oxazol-4-yl)methanethiol
• Synonyms: (3,5-dimethylisoxazol-4-yl)methanethiol

Database IDs

• MDL Number: MFCD06357361
• PubChem SID: 164290600
• PubChem CID: 2507881

CALCULATED PROPERTIES

• Acid pKa: 9.891864
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1526797
• LogD (pH = 7.4): 1.1514454
• Log P: 1.1527424
• Molar Refractivity: 40.0857 cm^3
• Polarizability: 14.743307 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.831

Product Information

• Purity: 95%