3-hydrazinyl-3-methyl-1$l^{6}-thiolane-1,1-dione

• ChemBase ID: 18608
• Molecular Formular: C5H12N2O2S
• Molecular Mass: 164.22598
• Monoisotopic Mass: 164.06194863
• SMILES: S1(=O)(=O)CC(CC1)(NN)C
• Canonical SMILES: NNC1(C)CCS(=O)(=O)C1
• InChI: InChI=1S/C5H12N2O2S/c1-5(7-6)2-3-10(8,9)4-5/h7H,2-4,6H2,1H3
• InChIKey: GQBCUVUIZMAQCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydrazinyl-3-methyl-1$l^{6}-thiolane-1,1-dione; 3-hydrazinyl-3-methyl-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-hydrazinyl-3-methyl-1$l^{6}-thiolane-1,1-dione; 3-hydrazinyl-3-methyl-1λ^6-thiolane-1,1-dione
• Synonyms: (3-methyl-1,1-dioxidotetrahydro-3-thienyl)hydrazine; 3-hydrazinyl-3-methyl-1$l^{6}-thiolane-1,1-dione; (3-Methyl-1,1-dioxo-tetrahydro-1lambda*6*-thiophen-3-yl)-hydrazine; (3-Methyl-1,1-dioxidotetrahydro-3-thienyl)hydrazine hydrochloride

Database IDs

• CAS Number: 874-96-4
• MDL Number: MFCD03038140; MFCD09033831
• PubChem SID: 160981915
• PubChem CID: 4737809

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.852786
• LogD (pH = 7.4): -1.7509149
• 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

• Partition Coefficient: -0.109
• Hydrophobicity(logP): -1.686

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%
• Salt Data: HCl