4-oxothiolane-3-carbonitrile

• ChemBase ID: 53283
• Molecular Formular: C5H5NOS
• Molecular Mass: 127.1643
• Monoisotopic Mass: 127.00918479
• SMILES: C1C(=O)C(CS1)C#N
• Canonical SMILES: C1SCC(=O)C1C#N
• InChI: InChI=1S/C5H5NOS/c6-1-4-2-8-3-5(4)7/h4H,2-3H2
• InChIKey: OHPSBDAUCJNDHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxothiolane-3-carbonitrile
• IUPAC Traditional name: 4-oxothiolane-3-carbonitrile
• Synonyms: 4-Cyano-3-tetrahydrothiophenone; 4-oxotetrahydrothiophene-3-carbonitrile

Database IDs

• CAS Number: 16563-14-7
• MDL Number: MFCD00059049
• PubChem SID: 162058046
• PubChem CID: 326676

CALCULATED PROPERTIES

• Acid pKa: 6.7754183
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.32487118
• LogD (pH = 7.4): -0.34917113
• Log P: 0.347046
• Molar Refractivity: 32.1355 cm^3
• Polarizability: 12.227168 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.52

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%