3-{[(3,4-dimethoxyphenyl)methyl]amino}-1λ6-thiolane-1,1-dione

• ChemBase ID: 122030
• Molecular Formular: C13H19NO4S
• Molecular Mass: 285.35926
• Monoisotopic Mass: 285.10347909
• SMILES: S1(=O)(=O)CC(NCc2cc(c(cc2)OC)OC)CC1
• Canonical SMILES: COc1cc(CNC2CCS(=O)(=O)C2)ccc1OC
• InChI: InChI=1S/C13H19NO4S/c1-17-12-4-3-10(7-13(12)18-2)8-14-11-5-6-19(15,16)9-11/h3-4,7,11,14H,5-6,8-9H2,1-2H3
• InChIKey: CWOMZYRDKOKIHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3,4-dimethoxyphenyl)methyl]amino}-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-{[(3,4-dimethoxyphenyl)methyl]amino}-1λ^6-thiolane-1,1-dione
• Synonyms: 3-((3,4-dimethoxybenzyl)amino)tetrahydrothiophene 1,1-dioxide

Database IDs

• PubChem SID: 162216383
• PubChem CID: 4736968

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3852727
• LogD (pH = 7.4): -0.6561459
• Log P: -0.0036642714
• Molar Refractivity: 72.7834 cm^3
• Polarizability: 29.56579 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true