5-ethyl-6-methyl-2,3-dihydro-1,4-dithiine 1,1,4,4-tetraoxide

C7H12O4S2 — CID 12920067

IUPAC5-ethyl-6-methyl-2,3-dihydro-1,4-dithiine 1,1,4,4-tetraoxide
SMILESCCC1=C(C)S(=O)(=O)CCS1(=O)=O
InChIInChI=1S/C7H12O4S2/c1-3-7-6(2)12(8,9)4-5-13(7,10)11/h3-5H2,1-2H3
InChIKeyCMCBKZNEKZXRSQ-UHFFFAOYSA-N
MW224.30 g/mol
LogP0.47
Rot. Bonds1

About 5-ethyl-6-methyl-2,3-dihydro-1,4-dithiine 1,1,4,4-tetraoxide

5-ethyl-6-methyl-2,3-dihydro-1,4-dithiine 1,1,4,4-tetraoxide (PubChem CID 12920067) has the molecular formula C7H12O4S2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 5-ethyl-6-methyl-2,3-dihydro-1,4-dithiine 1,1,4,4-tetraoxide.

Molecular Properties

Compound Name5-ethyl-6-methyl-2,3-dihydro-1,4-dithiine 1,1,4,4-tetraoxide
PubChem CID12920067
Molecular FormulaC7H12O4S2
Molecular Weight224.30 g/mol
Exact Mass224.02
IUPAC Name5-ethyl-6-methyl-2,3-dihydro-1,4-dithiine 1,1,4,4-tetraoxide
SMILESCCC1=C(C)S(=O)(=O)CCS1(=O)=O
InChIInChI=1S/C7H12O4S2/c1-3-7-6(2)12(8,9)4-5-13(7,10)11/h3-5H2,1-2H3
InChIKeyCMCBKZNEKZXRSQ-UHFFFAOYSA-N
XLogP0.47
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-methyl-2,3-dihydro-1,4-dithiine 1,1,4,4-tetraoxide?
The IUPAC name of 5-ethyl-6-methyl-2,3-dihydro-1,4-dithiine 1,1,4,4-tetraoxide (CID 12920067) is 5-ethyl-6-methyl-2,3-dihydro-1,4-dithiine 1,1,4,4-tetraoxide.
What is the SMILES notation for 5-ethyl-6-methyl-2,3-dihydro-1,4-dithiine 1,1,4,4-tetraoxide?
The canonical SMILES for 5-ethyl-6-methyl-2,3-dihydro-1,4-dithiine 1,1,4,4-tetraoxide is CCC1=C(C)S(=O)(=O)CCS1(=O)=O.
What is the InChIKey of 5-ethyl-6-methyl-2,3-dihydro-1,4-dithiine 1,1,4,4-tetraoxide?
The InChIKey is CMCBKZNEKZXRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4S2/c1-3-7-6(2)12(8,9)4-5-13(7,10)11/h3-5H2,1-2H3.
What are the key properties of 5-ethyl-6-methyl-2,3-dihydro-1,4-dithiine 1,1,4,4-tetraoxide?
5-ethyl-6-methyl-2,3-dihydro-1,4-dithiine 1,1,4,4-tetraoxide has a molecular weight of 224.30 g/mol, XLogP of 0.47, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-methyl-2,3-dihydro-1,4-dithiine 1,1,4,4-tetraoxide is sourced from PubChem (CID 12920067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).