3-hydrazinyl-3-methyl-1λ6-thiolane-1,1-dione hydrochloride

• ChemBase ID: 257635
• Molecular Formular: C5H13ClN2O2S
• Molecular Mass: 200.68692
• Monoisotopic Mass: 200.03862635
• SMILES: S1(=O)(=O)CC(CC1)(NN)C.Cl
• Canonical SMILES: NNC1(C)CCS(=O)(=O)C1.Cl
• InChI: InChI=1S/C5H12N2O2S.ClH/c1-5(7-6)2-3-10(8,9)4-5;/h7H,2-4,6H2,1H3;1H
• InChIKey: FJTAKKPBYCADKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydrazinyl-3-methyl-1λ^6-thiolane-1,1-dione hydrochloride
• IUPAC Traditional name: 3-hydrazinyl-3-methyl-1λ^6-thiolane-1,1-dione hydrochloride
• Synonyms: (3-methyl-1,1-dioxidotetrahydrothien-3-yl)hydrazine hydrochloride

Database IDs

• MDL Number: MFCD09033831
• PubChem SID: 164313545
• PubChem CID: 42917392

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.852433
• LogD (pH = 7.4): -1.7509148
• Log P: -1.749454
• Molar Refractivity: 50.0849 cm^3
• Polarizability: 16.288404 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): -1.686

Product Information

• Purity: 95%