3-(2,2-dimethylhydrazin-1-yl)-1λ6-thiolane-1,1-dione hydrochloride

• ChemBase ID: 249322
• Molecular Formular: C6H15ClN2O2S
• Molecular Mass: 214.7135
• Monoisotopic Mass: 214.05427641
• SMILES: S1(=O)(=O)CC(NN(C)C)CC1.Cl
• Canonical SMILES: CN(NC1CCS(=O)(=O)C1)C.Cl
• InChI: InChI=1S/C6H14N2O2S.ClH/c1-8(2)7-6-3-4-11(9,10)5-6;/h6-7H,3-5H2,1-2H3;1H
• InChIKey: ZKNGRNWCLZDYCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,2-dimethylhydrazin-1-yl)-1λ^6-thiolane-1,1-dione hydrochloride
• IUPAC Traditional name: 3-(2,2-dimethylhydrazin-1-yl)-1λ^6-thiolane-1,1-dione hydrochloride
• Synonyms: 2-(1,1-dioxidotetrahydrothien-3-yl)-1,1-dimethylhydrazine hydrochloride

Database IDs

• MDL Number: MFCD00456664
• PubChem SID: 164305232
• PubChem CID: 11958842

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9025851
• LogD (pH = 7.4): -1.8647647
• Log P: -1.8642606
• Molar Refractivity: 54.056 cm^3
• Polarizability: 18.116913 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.114

Product Information

• Purity: 95%
• Salt Data: HCl