3-(hydroxyamino)-1λ6-thiolane-1,1-dione hydrochloride

• ChemBase ID: 144045
• Molecular Formular: C4H10ClNO3S
• Molecular Mass: 187.6451
• Monoisotopic Mass: 187.00699187
• SMILES: C1CS(=O)(=O)CC1NO.Cl
• Canonical SMILES: ONC1CCS(=O)(=O)C1.Cl
• InChI: InChI=1S/C4H9NO3S.ClH/c6-5-4-1-2-9(7,8)3-4;/h4-6H,1-3H2;1H
• InChIKey: BAILGTWIBGQRMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hydroxyamino)-1λ^6-thiolane-1,1-dione hydrochloride
• IUPAC Traditional name: 3-(hydroxyamino)-1λ^6-thiolane-1,1-dione hydrochloride
• Synonyms: 3-(Hydroxyamino)tetrahydrothiophene 1,1-dioxide hydrochloride

Database IDs

• MDL Number: MFCD13186038
• PubChem SID: 162238262
• PubChem CID: 47000585

CALCULATED PROPERTIES

• Acid pKa: 15.6351795
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7395599
• LogD (pH = 7.4): -1.7367724
• Log P: -1.7367367
• Molar Refractivity: 42.7272 cm^3
• Polarizability: 13.809558 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C4H10ClNO3S

DETAILS

Sigma Aldrich - CBR00743

Other Notes
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Legal Information
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