3-(isothiocyanatomethyl)-1,2-oxazole

• ChemBase ID: 237114
• Molecular Formular: C5H4N2OS
• Molecular Mass: 140.16306
• Monoisotopic Mass: 140.00443376
• SMILES: n1c(cco1)CN=C=S
• Canonical SMILES: C(c1ccon1)N=C=S
• InChI: InChI=1S/C5H4N2OS/c9-4-6-3-5-1-2-8-7-5/h1-2H,3H2
• InChIKey: WKTAYSDRKVYDLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22378584
• PubChem SID: 164293024
• PubChem CID: 71755866

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2401404
• LogD (pH = 7.4): 1.2401404
• Log P: 1.2401404
• Molar Refractivity: 36.8615 cm^3
• Polarizability: 13.880677 Å^3
• Polar Surface Area: 38.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.183

Product Information

• Purity: 95%