1,9-diethylphenoxathiine 10,10-dioxide

C16H16O3S — CID 10755792

IUPAC1,9-diethylphenoxathiine 10,10-dioxide
SMILESCCc1cccc2c1S(=O)(=O)c1c(CC)cccc1O2
InChIInChI=1S/C16H16O3S/c1-3-11-7-5-9-13-15(11)20(17,18)16-12(4-2)8-6-10-14(16)19-13/h5-10H,3-4H2,1-2H3
InChIKeyUJERRIKTPOOZMD-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.75
Rot. Bonds2

About 1,9-diethylphenoxathiine 10,10-dioxide

1,9-diethylphenoxathiine 10,10-dioxide (PubChem CID 10755792) has the molecular formula C16H16O3S and a molecular weight of 288.37 g/mol. Its IUPAC name is 1,9-diethylphenoxathiine 10,10-dioxide.

Molecular Properties

Compound Name1,9-diethylphenoxathiine 10,10-dioxide
PubChem CID10755792
Molecular FormulaC16H16O3S
Molecular Weight288.37 g/mol
Exact Mass288.08
IUPAC Name1,9-diethylphenoxathiine 10,10-dioxide
SMILESCCc1cccc2c1S(=O)(=O)c1c(CC)cccc1O2
InChIInChI=1S/C16H16O3S/c1-3-11-7-5-9-13-15(11)20(17,18)16-12(4-2)8-6-10-14(16)19-13/h5-10H,3-4H2,1-2H3
InChIKeyUJERRIKTPOOZMD-UHFFFAOYSA-N
XLogP3.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,9-diethylphenoxathiine 10,10-dioxide?
The IUPAC name of 1,9-diethylphenoxathiine 10,10-dioxide (CID 10755792) is 1,9-diethylphenoxathiine 10,10-dioxide.
What is the SMILES notation for 1,9-diethylphenoxathiine 10,10-dioxide?
The canonical SMILES for 1,9-diethylphenoxathiine 10,10-dioxide is CCc1cccc2c1S(=O)(=O)c1c(CC)cccc1O2.
What is the InChIKey of 1,9-diethylphenoxathiine 10,10-dioxide?
The InChIKey is UJERRIKTPOOZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3S/c1-3-11-7-5-9-13-15(11)20(17,18)16-12(4-2)8-6-10-14(16)19-13/h5-10H,3-4H2,1-2H3.
What are the key properties of 1,9-diethylphenoxathiine 10,10-dioxide?
1,9-diethylphenoxathiine 10,10-dioxide has a molecular weight of 288.37 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-diethylphenoxathiine 10,10-dioxide is sourced from PubChem (CID 10755792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).