3-[(2-methoxyethyl)amino]-1$l^{6}-thiolane-1,1-dione

• ChemBase ID: 30108
• Molecular Formular: C7H15NO3S
• Molecular Mass: 193.2639
• Monoisotopic Mass: 193.07726435
• SMILES: S1(=O)(=O)CC(CC1)NCCOC
• Canonical SMILES: COCCNC1CCS(=O)(=O)C1
• InChI: InChI=1S/C7H15NO3S/c1-11-4-3-8-7-2-5-12(9,10)6-7/h7-8H,2-6H2,1H3
• InChIKey: JCUMFZWFXHIBPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methoxyethyl)amino]-1$l^{6}-thiolane-1,1-dione
• IUPAC Traditional name: 3-[(2-methoxyethyl)amino]-1$l^{6}-thiolane-1,1-dione
• Synonyms: (1,1-Dioxo-tetrahydro-1lambda*6*-thiophen-3-yl)-(2-methoxy-ethyl)-amine

Database IDs

• MDL Number: MFCD05668172
• PubChem SID: 160993415
• PubChem CID: 3131598

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.000567
• LogD (pH = 7.4): -2.2675524
• Log P: -1.4597703
• Molar Refractivity: 46.2879 cm^3
• Polarizability: 19.341562 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false