2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide

C8H8O3S — CID 21075455

IUPAC2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide
SMILESO=S1(=O)CCOc2ccccc21
InChIInChI=1S/C8H8O3S/c9-12(10)6-5-11-7-3-1-2-4-8(7)12/h1-4H,5-6H2
InChIKeyQVOIEXYRCRGOQM-UHFFFAOYSA-N
MW184.22 g/mol
LogP0.85
Rot. Bonds

About 2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide

2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide (PubChem CID 21075455) has the molecular formula C8H8O3S and a molecular weight of 184.22 g/mol. Its IUPAC name is 2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide.

Molecular Properties

Compound Name2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide
PubChem CID21075455
Molecular FormulaC8H8O3S
Molecular Weight184.22 g/mol
Exact Mass184.02
IUPAC Name2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide
SMILESO=S1(=O)CCOc2ccccc21
InChIInChI=1S/C8H8O3S/c9-12(10)6-5-11-7-3-1-2-4-8(7)12/h1-4H,5-6H2
InChIKeyQVOIEXYRCRGOQM-UHFFFAOYSA-N
XLogP0.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.22
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide?
The IUPAC name of 2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide (CID 21075455) is 2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide.
What is the SMILES notation for 2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide?
The canonical SMILES for 2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide is O=S1(=O)CCOc2ccccc21.
What is the InChIKey of 2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide?
The InChIKey is QVOIEXYRCRGOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3S/c9-12(10)6-5-11-7-3-1-2-4-8(7)12/h1-4H,5-6H2.
What are the key properties of 2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide?
2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide has a molecular weight of 184.22 g/mol, XLogP of 0.85, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide is sourced from PubChem (CID 21075455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).