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

• ChemBase ID: 12560
• Molecular Formular: C5H12ClNO2S
• Molecular Mass: 185.67228
• Monoisotopic Mass: 185.02772731
• SMILES: C1C(CS(=O)(=O)C1)(C)N.Cl
• Canonical SMILES: CC1(N)CCS(=O)(=O)C1.Cl
• InChI: InChI=1S/C5H11NO2S.ClH/c1-5(6)2-3-9(7,8)4-5;/h2-4,6H2,1H3;1H
• InChIKey: QXTFWVCBUONAOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-methyl-1λ^6-thiolane-1,1-dione hydrochloride; 3-amino-3-methyl-1$l^{6}-thiolane-1,1-dione hydrochloride
• IUPAC Traditional name: 3-amino-3-methyl-1λ^6-thiolane-1,1-dione hydrochloride; 3-amino-3-methyl-1$l^{6}-thiolane-1,1-dione hydrochloride
• Synonyms: 3-amino-3-methyltetrahydrothiophene 1,1-dioxide hydrochloride; 3-Methyl-1,1-dioxo-tetrahydro-1lambda*6*-thiophen-3-ylamine hydrochloride; 3-methyl-1,1-dioxidotetrahydrothien-3-ylamine hydrochloride

Database IDs

• MDL Number: MFCD00456649
• PubChem SID: 160975867
• PubChem CID: 24251284

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.407327
• LogD (pH = 7.4): -2.9636931
• Log P: -1.5647986
• Molar Refractivity: 35.108 cm^3
• Polarizability: 14.948934 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): -1.378

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Salt Data: HCl