3-(2H-1,3-benzodioxol-5-yl)-7-methoxy-2-methyl-6-propyl-4H-chromene-4-thione

• ChemBase ID: 183666
• Molecular Formular: C21H20O4S
• Molecular Mass: 368.4461
• Monoisotopic Mass: 368.10823012
• SMILES: c1(c(=S)c2c(oc1C)cc(c(c2)CCC)OC)c1cc2c(OCO2)cc1
• Canonical SMILES: CCCc1cc2c(cc1OC)oc(c(c2=S)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C21H20O4S/c1-4-5-13-8-15-18(10-17(13)22-3)25-12(2)20(21(15)26)14-6-7-16-19(9-14)24-11-23-16/h6-10H,4-5,11H2,1-3H3
• InChIKey: DBPIJQYSMLJCKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-7-methoxy-2-methyl-6-propyl-4H-chromene-4-thione
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-7-methoxy-2-methyl-6-propylchromene-4-thione

Database IDs

• PubChem SID: 164239576
• PubChem CID: 984139

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.2976317
• LogD (pH = 7.4): 5.2976317
• Log P: 5.2976317
• Molar Refractivity: 106.0235 cm^3
• Polarizability: 40.914597 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds