N-(thiolan-3-ylidene)hydroxylamine

• ChemBase ID: 81519
• Molecular Formular: C4H7NOS
• Molecular Mass: 117.16948
• Monoisotopic Mass: 117.02483485
• SMILES: N(=C\1/CCSC1)\O
• Canonical SMILES: O/N=C/1\CSCC1
• InChI: InChI=1S/C4H7NOS/c6-5-4-1-2-7-3-4/h6H,1-3H2
• InChIKey: DWWREQRWOXEVGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(thiolan-3-ylidene)hydroxylamine
• IUPAC Traditional name: N-(thiolan-3-ylidene)hydroxylamine
• Synonyms: tetrahydrothiophen-3-one oxime

Database IDs

• MDL Number: MFCD00053938
• PubChem SID: 162068638
• PubChem CID: 5708827

CALCULATED PROPERTIES

• Acid pKa: 11.064607
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5638888
• LogD (pH = 7.4): 0.5638043
• Log P: 0.563898
• Molar Refractivity: 30.6862 cm^3
• Polarizability: 11.868501 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true