1,1-dioxo-1λ6-thiolane-3-carbohydrazide

• ChemBase ID: 250291
• Molecular Formular: C5H10N2O3S
• Molecular Mass: 178.2095
• Monoisotopic Mass: 178.04121319
• SMILES: S1(=O)(=O)CC(C(=O)NN)CC1
• Canonical SMILES: NNC(=O)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C5H10N2O3S/c6-7-5(8)4-1-2-11(9,10)3-4/h4H,1-3,6H2,(H,7,8)
• InChIKey: YHRCALKARIMHPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dioxo-1λ^6-thiolane-3-carbohydrazide
• IUPAC Traditional name: 1,1-dioxo-1λ^6-thiolane-3-carbohydrazide
• Synonyms: tetrahydrothiophene-3-carbohydrazide 1,1-dioxide

Database IDs

• MDL Number: MFCD07344331
• PubChem SID: 164306201
• PubChem CID: 16226741

CALCULATED PROPERTIES

• Acid pKa: 11.96468
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3165607
• LogD (pH = 7.4): -2.3155854
• Log P: -2.3155622
• Molar Refractivity: 40.3002 cm^3
• Polarizability: 16.167578 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73°C
• Hydrophobicity(logP): -2.636

Product Information

• Purity: 95%