6-(1,3-benzodioxol-5-yl)-2-ethylsulfanyl-3-(4-fluorophenyl)thiopyran-4-one

C20H15FO3S2 — CID 154711346

IUPAC6-(1,3-benzodioxol-5-yl)-2-ethylsulfanyl-3-(4-fluorophenyl)thiopyran-4-one
SMILESCCSc1sc(-c2ccc3c(c2)OCO3)cc(=O)c1-c1ccc(F)cc1
InChIInChI=1S/C20H15FO3S2/c1-2-25-20-19(12-3-6-14(21)7-4-12)15(22)10-18(26-20)13-5-8-16-17(9-13)24-11-23-16/h3-10H,2,11H2,1H3
InChIKeyWPMBXJIHVZCSRS-UHFFFAOYSA-N
MW386.47 g/mol
LogP5.42
Rot. Bonds4

About 6-(1,3-benzodioxol-5-yl)-2-ethylsulfanyl-3-(4-fluorophenyl)thiopyran-4-one

6-(1,3-benzodioxol-5-yl)-2-ethylsulfanyl-3-(4-fluorophenyl)thiopyran-4-one (PubChem CID 154711346) has the molecular formula C20H15FO3S2 and a molecular weight of 386.47 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-2-ethylsulfanyl-3-(4-fluorophenyl)thiopyran-4-one.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-2-ethylsulfanyl-3-(4-fluorophenyl)thiopyran-4-one
PubChem CID154711346
Molecular FormulaC20H15FO3S2
Molecular Weight386.47 g/mol
Exact Mass386.04
IUPAC Name6-(1,3-benzodioxol-5-yl)-2-ethylsulfanyl-3-(4-fluorophenyl)thiopyran-4-one
SMILESCCSc1sc(-c2ccc3c(c2)OCO3)cc(=O)c1-c1ccc(F)cc1
InChIInChI=1S/C20H15FO3S2/c1-2-25-20-19(12-3-6-14(21)7-4-12)15(22)10-18(26-20)13-5-8-16-17(9-13)24-11-23-16/h3-10H,2,11H2,1H3
InChIKeyWPMBXJIHVZCSRS-UHFFFAOYSA-N
XLogP5.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.47
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-(1,3-benzodioxol-5-yl)-5-ethylsulfanyl-[2]benzofuro[5,6-f][1,3]benzodioxole-6,8-dione
CID 45033839
3-amino-5-(1,3-benzodioxol-5-yl)-4-ethylsulfanylthiophene-2-carboxamide
CID 16750723
3-(1,3-benzodioxol-5-yl)-6-ethylsulfanylpyridazine
CID 7502887
2-(1,3-benzodioxol-5-yl)-1H-quinolin-4-one
CID 10901503
N-[1-(4-fluorophenyl)propyl]-1,3-benzodioxol-5-amine
CID 43196975
5-(1,3-benzodioxol-5-yl)-N-cyclohexyl-N-ethylthiophene-2-carboxamide
CID 46082734
5-(1,3-benzodioxol-5-yl)-N-[(3-fluorophenyl)methyl]thiophene-2-carboxamide
CID 46083037
1-(1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)-2-hydroxyethanone
CID 54204893
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-fluorophenyl)-2-hydroxyethyl]thiophene-2-carboxamide
CID 86980953
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(4-fluorophenyl)sulfanylacetamide
CID 7254792
[3-(1,3-benzodioxol-5-yl)-7-hydroxy-4-oxo-6-propyl-2-(trifluoromethyl)chromen-8-yl]methyl-dimethylazanium
CID 1386514
1-(1,3-benzodioxol-5-ylmethyl)-3-benzylsulfanyl-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110543412

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yl)-2-ethylsulfanyl-3-(4-fluorophenyl)thiopyran-4-one?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-2-ethylsulfanyl-3-(4-fluorophenyl)thiopyran-4-one (CID 154711346) is 6-(1,3-benzodioxol-5-yl)-2-ethylsulfanyl-3-(4-fluorophenyl)thiopyran-4-one.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-2-ethylsulfanyl-3-(4-fluorophenyl)thiopyran-4-one?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-2-ethylsulfanyl-3-(4-fluorophenyl)thiopyran-4-one is CCSc1sc(-c2ccc3c(c2)OCO3)cc(=O)c1-c1ccc(F)cc1.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-2-ethylsulfanyl-3-(4-fluorophenyl)thiopyran-4-one?
The InChIKey is WPMBXJIHVZCSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FO3S2/c1-2-25-20-19(12-3-6-14(21)7-4-12)15(22)10-18(26-20)13-5-8-16-17(9-13)24-11-23-16/h3-10H,2,11H2,1H3.
What are the key properties of 6-(1,3-benzodioxol-5-yl)-2-ethylsulfanyl-3-(4-fluorophenyl)thiopyran-4-one?
6-(1,3-benzodioxol-5-yl)-2-ethylsulfanyl-3-(4-fluorophenyl)thiopyran-4-one has a molecular weight of 386.47 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yl)-2-ethylsulfanyl-3-(4-fluorophenyl)thiopyran-4-one is sourced from PubChem (CID 154711346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).