3-hydrazinyl-4-hydroxy-1λ6-thiolane-1,1-dione

• ChemBase ID: 113441
• Molecular Formular: C4H10N2O3S
• Molecular Mass: 166.1988
• Monoisotopic Mass: 166.04121319
• SMILES: S1(=O)(=O)CC(C(C1)O)NN
• Canonical SMILES: NNC1CS(=O)(=O)CC1O
• InChI: InChI=1S/C4H10N2O3S/c5-6-3-1-10(8,9)2-4(3)7/h3-4,6-7H,1-2,5H2
• InChIKey: FXKXZRPSVKHXOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydrazinyl-4-hydroxy-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-hydrazinyl-4-hydroxy-1λ^6-thiolane-1,1-dione
• Synonyms: 4-Hydrazinotetrahydrothiophene-3-ol 1,1-dioxide hydrochloride; 4-Hydrazinotetrahydrothiophene-3-ol 1,1-dioxide

Database IDs

• CAS Number: 874-47-5
• MDL Number: MFCD02659717; MFCD09033830
• PubChem SID: 162097855
• PubChem CID: 3611767

CALCULATED PROPERTIES

• Acid pKa: 13.676654
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.760739
• LogD (pH = 7.4): -2.7208586
• Log P: -2.7203252
• Molar Refractivity: 46.1302 cm^3
• Polarizability: 15.15248 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.531; -2.625

Product Information

• Purity: 95+%
• Salt Data: HCl