3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3,4-dihydro-2H-chromen-2-yl)-2,3-dihydro-1,4-benzoxathiine

C25H22O4S — CID 130382341

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3,4-dihydro-2H-chromen-2-yl)-2,3-dihydro-1,4-benzoxathiine
SMILESc1ccc2c(c1)CCC(c1ccc3c(c1)SC(c1ccc4c(c1)OCCO4)CO3)O2
InChIInChI=1S/C25H22O4S/c1-2-4-19-16(3-1)5-8-20(29-19)17-6-10-22-24(14-17)30-25(15-28-22)18-7-9-21-23(13-18)27-12-11-26-21/h1-4,6-7,9-10,13-14,20,25H,5,8,11-12,15H2
InChIKeyHCUQSTIBUSOTAC-UHFFFAOYSA-N
MW418.51 g/mol
LogP5.75
Rot. Bonds2

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3,4-dihydro-2H-chromen-2-yl)-2,3-dihydro-1,4-benzoxathiine

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3,4-dihydro-2H-chromen-2-yl)-2,3-dihydro-1,4-benzoxathiine (PubChem CID 130382341) has the molecular formula C25H22O4S and a molecular weight of 418.51 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3,4-dihydro-2H-chromen-2-yl)-2,3-dihydro-1,4-benzoxathiine.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3,4-dihydro-2H-chromen-2-yl)-2,3-dihydro-1,4-benzoxathiine
PubChem CID130382341
Molecular FormulaC25H22O4S
Molecular Weight418.51 g/mol
Exact Mass418.12
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3,4-dihydro-2H-chromen-2-yl)-2,3-dihydro-1,4-benzoxathiine
SMILESc1ccc2c(c1)CCC(c1ccc3c(c1)SC(c1ccc4c(c1)OCCO4)CO3)O2
InChIInChI=1S/C25H22O4S/c1-2-4-19-16(3-1)5-8-20(29-19)17-6-10-22-24(14-17)30-25(15-28-22)18-7-9-21-23(13-18)27-12-11-26-21/h1-4,6-7,9-10,13-14,20,25H,5,8,11-12,15H2
InChIKeyHCUQSTIBUSOTAC-UHFFFAOYSA-N
XLogP5.75
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.51
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3,4-dihydro-2H-chromen-2-yl)-2,3-dihydro-1,4-benzoxathiine?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3,4-dihydro-2H-chromen-2-yl)-2,3-dihydro-1,4-benzoxathiine (CID 130382341) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3,4-dihydro-2H-chromen-2-yl)-2,3-dihydro-1,4-benzoxathiine.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3,4-dihydro-2H-chromen-2-yl)-2,3-dihydro-1,4-benzoxathiine?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3,4-dihydro-2H-chromen-2-yl)-2,3-dihydro-1,4-benzoxathiine is c1ccc2c(c1)CCC(c1ccc3c(c1)SC(c1ccc4c(c1)OCCO4)CO3)O2.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3,4-dihydro-2H-chromen-2-yl)-2,3-dihydro-1,4-benzoxathiine?
The InChIKey is HCUQSTIBUSOTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O4S/c1-2-4-19-16(3-1)5-8-20(29-19)17-6-10-22-24(14-17)30-25(15-28-22)18-7-9-21-23(13-18)27-12-11-26-21/h1-4,6-7,9-10,13-14,20,25H,5,8,11-12,15H2.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3,4-dihydro-2H-chromen-2-yl)-2,3-dihydro-1,4-benzoxathiine?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3,4-dihydro-2H-chromen-2-yl)-2,3-dihydro-1,4-benzoxathiine has a molecular weight of 418.51 g/mol, XLogP of 5.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3,4-dihydro-2H-chromen-2-yl)-2,3-dihydro-1,4-benzoxathiine is sourced from PubChem (CID 130382341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).