5-(3,4-dimethoxyphenyl)-1,3-dithiane 1,1,3,3-tetraoxide

C12H16O6S2 — CID 686142

IUPAC5-(3,4-dimethoxyphenyl)-1,3-dithiane 1,1,3,3-tetraoxide
SMILESCOc1ccc(C2CS(=O)(=O)CS(=O)(=O)C2)cc1OC
InChIInChI=1S/C12H16O6S2/c1-17-11-4-3-9(5-12(11)18-2)10-6-19(13,14)8-20(15,16)7-10/h3-5,10H,6-8H2,1-2H3
InChIKeyXPDRSZOCPOWPBQ-UHFFFAOYSA-N
MW320.39 g/mol
LogP0.59
Rot. Bonds3

About 5-(3,4-dimethoxyphenyl)-1,3-dithiane 1,1,3,3-tetraoxide

5-(3,4-dimethoxyphenyl)-1,3-dithiane 1,1,3,3-tetraoxide (PubChem CID 686142) has the molecular formula C12H16O6S2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-1,3-dithiane 1,1,3,3-tetraoxide.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-1,3-dithiane 1,1,3,3-tetraoxide
PubChem CID686142
Molecular FormulaC12H16O6S2
Molecular Weight320.39 g/mol
Exact Mass320.04
IUPAC Name5-(3,4-dimethoxyphenyl)-1,3-dithiane 1,1,3,3-tetraoxide
SMILESCOc1ccc(C2CS(=O)(=O)CS(=O)(=O)C2)cc1OC
InChIInChI=1S/C12H16O6S2/c1-17-11-4-3-9(5-12(11)18-2)10-6-19(13,14)8-20(15,16)7-10/h3-5,10H,6-8H2,1-2H3
InChIKeyXPDRSZOCPOWPBQ-UHFFFAOYSA-N
XLogP0.59
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-1,3-dithiane 1,1,3,3-tetraoxide?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-1,3-dithiane 1,1,3,3-tetraoxide (CID 686142) is 5-(3,4-dimethoxyphenyl)-1,3-dithiane 1,1,3,3-tetraoxide.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-1,3-dithiane 1,1,3,3-tetraoxide?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-1,3-dithiane 1,1,3,3-tetraoxide is COc1ccc(C2CS(=O)(=O)CS(=O)(=O)C2)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-1,3-dithiane 1,1,3,3-tetraoxide?
The InChIKey is XPDRSZOCPOWPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O6S2/c1-17-11-4-3-9(5-12(11)18-2)10-6-19(13,14)8-20(15,16)7-10/h3-5,10H,6-8H2,1-2H3.
What are the key properties of 5-(3,4-dimethoxyphenyl)-1,3-dithiane 1,1,3,3-tetraoxide?
5-(3,4-dimethoxyphenyl)-1,3-dithiane 1,1,3,3-tetraoxide has a molecular weight of 320.39 g/mol, XLogP of 0.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-1,3-dithiane 1,1,3,3-tetraoxide is sourced from PubChem (CID 686142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).