3-hydroxy-4-(methylamino)-1$l^{6}-thiolane-1,1-dione

• ChemBase ID: 12455
• Molecular Formular: C5H11NO3S
• Molecular Mass: 165.21074
• Monoisotopic Mass: 165.04596422
• SMILES: C1(C(CS(=O)(=O)C1)O)NC
• Canonical SMILES: CNC1CS(=O)(=O)CC1O
• InChI: InChI=1S/C5H11NO3S/c1-6-4-2-10(8,9)3-5(4)7/h4-7H,2-3H2,1H3
• InChIKey: AZDGOTPNJUNJNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-4-(methylamino)-1$l^{6}-thiolane-1,1-dione; 3-hydroxy-4-(methylamino)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-hydroxy-4-(methylamino)-1$l^{6}-thiolane-1,1-dione; 3-hydroxy-4-(methylamino)-1λ^6-thiolane-1,1-dione
• Synonyms: 4-Methylamino-1,1-dioxo-tetrahydro-1lambda*6*-thiophen-3-ol; 4-(Methylamino)tetrahydrothiophene-3-ol 1,1-dioxide

Database IDs

• CAS Number: 66419-61-2
• MDL Number: MFCD00462591
• PubChem SID: 160975762
• PubChem CID: 2772269

CALCULATED PROPERTIES

• Acid pKa: 13.7211895
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.6313596
• LogD (pH = 7.4): -2.8977642
• Log P: -2.1030896
• Molar Refractivity: 35.9279 cm^3
• Polarizability: 15.625849 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.745

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%