4,5-diphenyl-2,3-dihydro-1,3-oxazole-2-thione

• ChemBase ID: 37035
• Molecular Formular: C15H11NOS
• Molecular Mass: 253.31894
• Monoisotopic Mass: 253.05613498
• SMILES: o1c(=S)[nH]c(c1c1ccccc1)c1ccccc1
• Canonical SMILES: S=c1oc(c([nH]1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C15H11NOS/c18-15-16-13(11-7-3-1-4-8-11)14(17-15)12-9-5-2-6-10-12/h1-10H,(H,16,18)
• InChIKey: NYQSTRUSYDZNHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-diphenyl-2,3-dihydro-1,3-oxazole-2-thione
• IUPAC Traditional name: 4,5-diphenyl-3H-1,3-oxazole-2-thione
• Synonyms: 4,5-Diphenyl-1,3-oxazole-2(3H)-thione

Database IDs

• CAS Number: 6670-13-9
• MDL Number: MFCD00022414
• PubChem SID: 161000342
• PubChem CID: 853676

CALCULATED PROPERTIES

• Molar Refractivity: 77.7519 cm^3
• Polarizability: 29.948565 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 8.502138
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.4847147
• LogD (pH = 7.4): 3.455956
• Log P: 3.4850974

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false