3-isothiocyanato-5-methyl-1,2-oxazole

• ChemBase ID: 80568
• Molecular Formular: C5H4N2OS
• Molecular Mass: 140.16306
• Monoisotopic Mass: 140.00443376
• SMILES: n1c(cc(o1)C)N=C=S
• Canonical SMILES: Cc1cc(no1)N=C=S
• InChI: InChI=1S/C5H4N2OS/c1-4-2-5(6-3-9)7-8-4/h2H,1H3
• InChIKey: YADFBVUOBWXDRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-isothiocyanato-5-methyl-1,2-oxazole
• IUPAC Traditional name: 3-isothiocyanato-5-methyl-1,2-oxazole
• Synonyms: 5-methyl-3-isoxazolyl isothiocyanate

Database IDs

• CAS Number: 321309-33-5
• MDL Number: MFCD02681896
• PubChem SID: 162067688
• PubChem CID: 2776303

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1536353
• LogD (pH = 7.4): 2.1536353
• Log P: 2.1536353
• Molar Refractivity: 40.0261 cm^3
• Polarizability: 13.796598 Å^3
• Polar Surface Area: 38.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true