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

C8H14O4S2 — CID 12920076

IUPAC6-ethyl-2,5-dimethyl-2,3-dihydro-1,4-dithiine 1,1,4,4-tetraoxide
SMILESCCC1=C(C)S(=O)(=O)CC(C)S1(=O)=O
InChIInChI=1S/C8H14O4S2/c1-4-8-7(3)13(9,10)5-6(2)14(8,11)12/h6H,4-5H2,1-3H3
InChIKeyIKKLSMQTODBCPD-UHFFFAOYSA-N
MW238.33 g/mol
LogP0.86
Rot. Bonds1

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

6-ethyl-2,5-dimethyl-2,3-dihydro-1,4-dithiine 1,1,4,4-tetraoxide (PubChem CID 12920076) has the molecular formula C8H14O4S2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 6-ethyl-2,5-dimethyl-2,3-dihydro-1,4-dithiine 1,1,4,4-tetraoxide.

Molecular Properties

Compound Name6-ethyl-2,5-dimethyl-2,3-dihydro-1,4-dithiine 1,1,4,4-tetraoxide
PubChem CID12920076
Molecular FormulaC8H14O4S2
Molecular Weight238.33 g/mol
Exact Mass238.03
IUPAC Name6-ethyl-2,5-dimethyl-2,3-dihydro-1,4-dithiine 1,1,4,4-tetraoxide
SMILESCCC1=C(C)S(=O)(=O)CC(C)S1(=O)=O
InChIInChI=1S/C8H14O4S2/c1-4-8-7(3)13(9,10)5-6(2)14(8,11)12/h6H,4-5H2,1-3H3
InChIKeyIKKLSMQTODBCPD-UHFFFAOYSA-N
XLogP0.86
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-2,5-dimethyl-2,3-dihydro-1,4-dithiine 1,1,4,4-tetraoxide?
The IUPAC name of 6-ethyl-2,5-dimethyl-2,3-dihydro-1,4-dithiine 1,1,4,4-tetraoxide (CID 12920076) is 6-ethyl-2,5-dimethyl-2,3-dihydro-1,4-dithiine 1,1,4,4-tetraoxide.
What is the SMILES notation for 6-ethyl-2,5-dimethyl-2,3-dihydro-1,4-dithiine 1,1,4,4-tetraoxide?
The canonical SMILES for 6-ethyl-2,5-dimethyl-2,3-dihydro-1,4-dithiine 1,1,4,4-tetraoxide is CCC1=C(C)S(=O)(=O)CC(C)S1(=O)=O.
What is the InChIKey of 6-ethyl-2,5-dimethyl-2,3-dihydro-1,4-dithiine 1,1,4,4-tetraoxide?
The InChIKey is IKKLSMQTODBCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4S2/c1-4-8-7(3)13(9,10)5-6(2)14(8,11)12/h6H,4-5H2,1-3H3.
What are the key properties of 6-ethyl-2,5-dimethyl-2,3-dihydro-1,4-dithiine 1,1,4,4-tetraoxide?
6-ethyl-2,5-dimethyl-2,3-dihydro-1,4-dithiine 1,1,4,4-tetraoxide has a molecular weight of 238.33 g/mol, XLogP of 0.86, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2,5-dimethyl-2,3-dihydro-1,4-dithiine 1,1,4,4-tetraoxide is sourced from PubChem (CID 12920076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).