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

• ChemBase ID: 183134
• Molecular Formular: C22H20O3S
• Molecular Mass: 364.4574
• Monoisotopic Mass: 364.1133155
• SMILES: c1(c(=S)c2c(oc1C)cc(c(c2)CCC)OC)c1oc2c(c1)cccc2
• Canonical SMILES: CCCc1cc2c(cc1OC)oc(c(c2=S)c1cc2c(o1)cccc2)C
• InChI: InChI=1S/C22H20O3S/c1-4-7-14-10-16-19(12-18(14)23-3)24-13(2)21(22(16)26)20-11-15-8-5-6-9-17(15)25-20/h5-6,8-12H,4,7H2,1-3H3
• InChIKey: MDRUOQCBDINKBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239044
• PubChem CID: 984087

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.7535224
• LogD (pH = 7.4): 5.7535224
• Log P: 5.7535224
• Molar Refractivity: 108.9752 cm^3
• Polarizability: 42.891632 Å^3
• Polar Surface Area: 31.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds