2,3-dihydro-1,3-oxazole-2-thione

• ChemBase ID: 114036
• Molecular Formular: C3H3NOS
• Molecular Mass: 101.12702
• Monoisotopic Mass: 100.99353472
• SMILES: c1(=S)[nH]cco1
• Canonical SMILES: S=c1occ[nH]1
• InChI: InChI=1S/C3H3NOS/c6-3-4-1-2-5-3/h1-2H,(H,4,6)
• InChIKey: CLEJZSNZYFJMKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1,3-oxazole-2-thione
• IUPAC Traditional name: 3H-1,3-oxazole-2-thione
• Synonyms: 3H-Oxazole-2-thione

Database IDs

• CAS Number: 32091-51-3
• MDL Number: MFCD06745794
• PubChem SID: 162098873
• PubChem CID: 7059240

CALCULATED PROPERTIES

• Acid pKa: 9.093602
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 0.88919026
• LogD (pH = 7.4): 0.881584
• Log P: 0.88928837
• Molar Refractivity: 26.3857 cm^3
• Polarizability: 10.56767 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.449

Product Information

• Purity: 95+%