2-(methylsulfanyl)-1,3-oxazole

• ChemBase ID: 71089
• Molecular Formular: C4H5NOS
• Molecular Mass: 115.1536
• Monoisotopic Mass: 115.00918479
• SMILES: o1c(ncc1)SC
• Canonical SMILES: CSc1ncco1
• InChI: InChI=1S/C4H5NOS/c1-7-4-5-2-3-6-4/h2-3H,1H3
• InChIKey: XVLXLLHKDRNMGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-1,3-oxazole
• IUPAC Traditional name: 2-(methylsulfanyl)-1,3-oxazole
• Synonyms: 2-(Methylthio)oxazole

Database IDs

• CAS Number: 201017-90-5
• MDL Number: MFCD18909307
• PubChem SID: 162036794
• PubChem CID: 10931412

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2276039
• LogD (pH = 7.4): 1.2276044
• Log P: 1.2276044
• Molar Refractivity: 28.9996 cm^3
• Polarizability: 11.252826 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false