2-(dimethyl-1,2-oxazol-4-yl)ethane-1-thiol

• ChemBase ID: 35223
• Molecular Formular: C7H11NOS
• Molecular Mass: 157.23334
• Monoisotopic Mass: 157.05613498
• SMILES: n1oc(c(c1C)CCS)C
• Canonical SMILES: SCCc1c(C)noc1C
• InChI: InChI=1S/C7H11NOS/c1-5-7(3-4-10)6(2)9-8-5/h10H,3-4H2,1-2H3
• InChIKey: YCAOLMCCUVXXJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethyl-1,2-oxazol-4-yl)ethane-1-thiol
• IUPAC Traditional name: 2-(dimethyl-1,2-oxazol-4-yl)ethanethiol
• Synonyms: 2-(3,5-Dimethylisoxazol-4-yl)ethanethiol

Database IDs

• CAS Number: 915923-05-6
• MDL Number: MFCD08060041
• PubChem SID: 160998530
• PubChem CID: 25219629

CALCULATED PROPERTIES

• Acid pKa: 10.159918
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4413204
• LogD (pH = 7.4): 1.4407027
• Log P: 1.4414035
• Molar Refractivity: 44.8407 cm^3
• Polarizability: 16.50334 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false