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

• ChemBase ID: 182734
• Molecular Formular: C22H22O4S
• Molecular Mass: 382.47268
• Monoisotopic Mass: 382.12388018
• SMILES: c1(c(=S)c2c(oc1C)cc(c(c2)CCC)OC)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCCc1cc2c(cc1OC)oc(c(c2=S)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C22H22O4S/c1-4-5-14-10-16-19(12-18(14)23-3)26-13(2)21(22(16)27)15-6-7-17-20(11-15)25-9-8-24-17/h6-7,10-12H,4-5,8-9H2,1-3H3
• InChIKey: IXVNCDCOMZPCTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238644
• PubChem CID: 984140

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.1875305
• LogD (pH = 7.4): 5.1875305
• Log P: 5.1875305
• Molar Refractivity: 111.214 cm^3
• Polarizability: 42.76078 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds