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

• ChemBase ID: 183777
• Molecular Formular: C21H18O3S
• Molecular Mass: 350.43082
• Monoisotopic Mass: 350.09766544
• SMILES: c1(c2oc3c(c2)cccc3)c(=S)c2c(oc1)cc(c(c2)CCC)OC
• Canonical SMILES: CCCc1cc2c(cc1OC)occ(c2=S)c1cc2c(o1)cccc2
• InChI: InChI=1S/C21H18O3S/c1-3-6-13-9-15-19(11-18(13)22-2)23-12-16(21(15)25)20-10-14-7-4-5-8-17(14)24-20/h4-5,7-12H,3,6H2,1-2H3
• InChIKey: ZBFSDYUVKWGOTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239687
• PubChem CID: 1547786

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.55145
• LogD (pH = 7.4): 5.55145
• Log P: 5.55145
• Molar Refractivity: 103.1561 cm^3
• Polarizability: 41.04533 Å^3
• Polar Surface Area: 31.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds