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

• ChemBase ID: 18187
• Molecular Formular: C6H13NO3S
• Molecular Mass: 179.23732
• Monoisotopic Mass: 179.06161428
• SMILES: C1(C(CS(=O)(=O)C1)O)NCC
• Canonical SMILES: CCNC1CS(=O)(=O)CC1O
• InChI: InChI=1S/C6H13NO3S/c1-2-7-5-3-11(9,10)4-6(5)8/h5-8H,2-4H2,1H3
• InChIKey: YXUFFWJIYMWWIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 66335-84-0
• MDL Number: MFCD02659718
• PubChem SID: 160981494
• PubChem CID: 6484129

CALCULATED PROPERTIES

• Acid pKa: 13.720753
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.3239098
• LogD (pH = 7.4): -2.5935915
• Log P: -1.7462816
• Molar Refractivity: 40.6765 cm^3
• Polarizability: 17.447266 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false