4-(methylamino)-1λ6-thiane-1,1-dione hydrochloride

• ChemBase ID: 55152
• Molecular Formular: C6H14ClNO2S
• Molecular Mass: 199.69886
• Monoisotopic Mass: 199.04337737
• SMILES: C1S(=O)(=O)CCC(C1)NC.Cl
• Canonical SMILES: CNC1CCS(=O)(=O)CC1.Cl
• InChI: InChI=1S/C6H13NO2S.ClH/c1-7-6-2-4-10(8,9)5-3-6;/h6-7H,2-5H2,1H3;1H
• InChIKey: SKCUNZJJXXZULG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylamino)-1λ^6-thiane-1,1-dione hydrochloride; 4-(methylamino)-1$l^{6}-thiane-1,1-dione hydrochloride
• IUPAC Traditional name: 4-(methylamino)-1λ^6-thiane-1,1-dione hydrochloride; 4-(methylamino)-1$l^{6}-thiane-1,1-dione hydrochloride
• Synonyms: 4-(methylamino)-1$l^{6}-thiane-1,1-dione hydrochloride; N-Methyltetrahydro-2H-thiopyran-4-amine 1,1-dioxide hydrochloride

Database IDs

• CAS Number: 863248-54-8
• MDL Number: MFCD13857378
• PubChem SID: 162059915
• PubChem CID: 50944287

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.5242705
• LogD (pH = 7.4): -3.4214282
• Log P: -1.352835
• Molar Refractivity: 40.5234 cm^3
• Polarizability: 16.779062 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.266

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%