2,6-bis(5-thiophen-2-ylthiophen-2-yl)-1,4-dithiine 1,1,4-trioxide

C20H12O3S6 — CID 70842887

IUPAC2,6-bis(5-thiophen-2-ylthiophen-2-yl)-1,4-dithiine 1,1,4-trioxide
SMILESO=S1C=C(c2ccc(-c3cccs3)s2)S(=O)(=O)C(c2ccc(-c3cccs3)s2)=C1
InChIInChI=1S/C20H12O3S6/c21-28-11-19(17-7-5-15(26-17)13-3-1-9-24-13)29(22,23)20(12-28)18-8-6-16(27-18)14-4-2-10-25-14/h1-12H
InChIKeyHUEVOOJVBRFOFV-UHFFFAOYSA-N
MW492.72 g/mol
LogP6.74
Rot. Bonds4

About 2,6-bis(5-thiophen-2-ylthiophen-2-yl)-1,4-dithiine 1,1,4-trioxide

2,6-bis(5-thiophen-2-ylthiophen-2-yl)-1,4-dithiine 1,1,4-trioxide (PubChem CID 70842887) has the molecular formula C20H12O3S6 and a molecular weight of 492.72 g/mol. Its IUPAC name is 2,6-bis(5-thiophen-2-ylthiophen-2-yl)-1,4-dithiine 1,1,4-trioxide.

Molecular Properties

Compound Name2,6-bis(5-thiophen-2-ylthiophen-2-yl)-1,4-dithiine 1,1,4-trioxide
PubChem CID70842887
Molecular FormulaC20H12O3S6
Molecular Weight492.72 g/mol
Exact Mass491.91
IUPAC Name2,6-bis(5-thiophen-2-ylthiophen-2-yl)-1,4-dithiine 1,1,4-trioxide
SMILESO=S1C=C(c2ccc(-c3cccs3)s2)S(=O)(=O)C(c2ccc(-c3cccs3)s2)=C1
InChIInChI=1S/C20H12O3S6/c21-28-11-19(17-7-5-15(26-17)13-3-1-9-24-13)29(22,23)20(12-28)18-8-6-16(27-18)14-4-2-10-25-14/h1-12H
InChIKeyHUEVOOJVBRFOFV-UHFFFAOYSA-N
XLogP6.74
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.72
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(5-thiophen-2-ylthiophen-2-yl)-1,4-dithiine 1,1,4-trioxide?
The IUPAC name of 2,6-bis(5-thiophen-2-ylthiophen-2-yl)-1,4-dithiine 1,1,4-trioxide (CID 70842887) is 2,6-bis(5-thiophen-2-ylthiophen-2-yl)-1,4-dithiine 1,1,4-trioxide.
What is the SMILES notation for 2,6-bis(5-thiophen-2-ylthiophen-2-yl)-1,4-dithiine 1,1,4-trioxide?
The canonical SMILES for 2,6-bis(5-thiophen-2-ylthiophen-2-yl)-1,4-dithiine 1,1,4-trioxide is O=S1C=C(c2ccc(-c3cccs3)s2)S(=O)(=O)C(c2ccc(-c3cccs3)s2)=C1.
What is the InChIKey of 2,6-bis(5-thiophen-2-ylthiophen-2-yl)-1,4-dithiine 1,1,4-trioxide?
The InChIKey is HUEVOOJVBRFOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12O3S6/c21-28-11-19(17-7-5-15(26-17)13-3-1-9-24-13)29(22,23)20(12-28)18-8-6-16(27-18)14-4-2-10-25-14/h1-12H.
What are the key properties of 2,6-bis(5-thiophen-2-ylthiophen-2-yl)-1,4-dithiine 1,1,4-trioxide?
2,6-bis(5-thiophen-2-ylthiophen-2-yl)-1,4-dithiine 1,1,4-trioxide has a molecular weight of 492.72 g/mol, XLogP of 6.74, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(5-thiophen-2-ylthiophen-2-yl)-1,4-dithiine 1,1,4-trioxide is sourced from PubChem (CID 70842887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).