6-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-2-ethylsulfanylthiopyran-4-one

C20H15ClO3S2 — CID 154711348

IUPAC6-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-2-ethylsulfanylthiopyran-4-one
SMILESCCSc1sc(-c2ccc3c(c2)OCO3)cc(=O)c1-c1ccc(Cl)cc1
InChIInChI=1S/C20H15ClO3S2/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
InChIKeyRHERPCFKOVDERH-UHFFFAOYSA-N
MW402.92 g/mol
LogP5.94
Rot. Bonds4

About 6-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-2-ethylsulfanylthiopyran-4-one

6-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-2-ethylsulfanylthiopyran-4-one (PubChem CID 154711348) has the molecular formula C20H15ClO3S2 and a molecular weight of 402.92 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-2-ethylsulfanylthiopyran-4-one.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-2-ethylsulfanylthiopyran-4-one
PubChem CID154711348
Molecular FormulaC20H15ClO3S2
Molecular Weight402.92 g/mol
Exact Mass402.02
IUPAC Name6-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-2-ethylsulfanylthiopyran-4-one
SMILESCCSc1sc(-c2ccc3c(c2)OCO3)cc(=O)c1-c1ccc(Cl)cc1
InChIInChI=1S/C20H15ClO3S2/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
InChIKeyRHERPCFKOVDERH-UHFFFAOYSA-N
XLogP5.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.92
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-2-ethylsulfanylthiopyran-4-one?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-2-ethylsulfanylthiopyran-4-one (CID 154711348) is 6-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-2-ethylsulfanylthiopyran-4-one.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-2-ethylsulfanylthiopyran-4-one?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-2-ethylsulfanylthiopyran-4-one is CCSc1sc(-c2ccc3c(c2)OCO3)cc(=O)c1-c1ccc(Cl)cc1.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-2-ethylsulfanylthiopyran-4-one?
The InChIKey is RHERPCFKOVDERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClO3S2/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)-3-(4-chlorophenyl)-2-ethylsulfanylthiopyran-4-one?
6-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-2-ethylsulfanylthiopyran-4-one has a molecular weight of 402.92 g/mol, XLogP of 5.94, 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)-3-(4-chlorophenyl)-2-ethylsulfanylthiopyran-4-one is sourced from PubChem (CID 154711348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).