6-(1,4-benzodioxin-6-yl)-3-benzylsulfanyl-4-hydroxypyran-2-one

C20H14O5S — CID 54690969

IUPAC6-(1,4-benzodioxin-6-yl)-3-benzylsulfanyl-4-hydroxypyran-2-one
SMILESO=c1oc(-c2ccc3c(c2)OC=CO3)cc(O)c1SCc1ccccc1
InChIInChI=1S/C20H14O5S/c21-15-11-17(14-6-7-16-18(10-14)24-9-8-23-16)25-20(22)19(15)26-12-13-4-2-1-3-5-13/h1-11,21H,12H2
InChIKeyGWCZGMBGBGUQRU-UHFFFAOYSA-N
MW366.39 g/mol
LogP4.55
Rot. Bonds4

About 6-(1,4-benzodioxin-6-yl)-3-benzylsulfanyl-4-hydroxypyran-2-one

6-(1,4-benzodioxin-6-yl)-3-benzylsulfanyl-4-hydroxypyran-2-one (PubChem CID 54690969) has the molecular formula C20H14O5S and a molecular weight of 366.39 g/mol. Its IUPAC name is 6-(1,4-benzodioxin-6-yl)-3-benzylsulfanyl-4-hydroxypyran-2-one.

Molecular Properties

Compound Name6-(1,4-benzodioxin-6-yl)-3-benzylsulfanyl-4-hydroxypyran-2-one
PubChem CID54690969
Molecular FormulaC20H14O5S
Molecular Weight366.39 g/mol
Exact Mass366.06
IUPAC Name6-(1,4-benzodioxin-6-yl)-3-benzylsulfanyl-4-hydroxypyran-2-one
SMILESO=c1oc(-c2ccc3c(c2)OC=CO3)cc(O)c1SCc1ccccc1
InChIInChI=1S/C20H14O5S/c21-15-11-17(14-6-7-16-18(10-14)24-9-8-23-16)25-20(22)19(15)26-12-13-4-2-1-3-5-13/h1-11,21H,12H2
InChIKeyGWCZGMBGBGUQRU-UHFFFAOYSA-N
XLogP4.55
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(1,4-benzodioxin-6-yl)-3-benzylsulfanyl-4-hydroxypyran-2-one?
The IUPAC name of 6-(1,4-benzodioxin-6-yl)-3-benzylsulfanyl-4-hydroxypyran-2-one (CID 54690969) is 6-(1,4-benzodioxin-6-yl)-3-benzylsulfanyl-4-hydroxypyran-2-one.
What is the SMILES notation for 6-(1,4-benzodioxin-6-yl)-3-benzylsulfanyl-4-hydroxypyran-2-one?
The canonical SMILES for 6-(1,4-benzodioxin-6-yl)-3-benzylsulfanyl-4-hydroxypyran-2-one is O=c1oc(-c2ccc3c(c2)OC=CO3)cc(O)c1SCc1ccccc1.
What is the InChIKey of 6-(1,4-benzodioxin-6-yl)-3-benzylsulfanyl-4-hydroxypyran-2-one?
The InChIKey is GWCZGMBGBGUQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O5S/c21-15-11-17(14-6-7-16-18(10-14)24-9-8-23-16)25-20(22)19(15)26-12-13-4-2-1-3-5-13/h1-11,21H,12H2.
What are the key properties of 6-(1,4-benzodioxin-6-yl)-3-benzylsulfanyl-4-hydroxypyran-2-one?
6-(1,4-benzodioxin-6-yl)-3-benzylsulfanyl-4-hydroxypyran-2-one has a molecular weight of 366.39 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,4-benzodioxin-6-yl)-3-benzylsulfanyl-4-hydroxypyran-2-one is sourced from PubChem (CID 54690969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).