4,6-bis[(E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]thieno[3,4-d][1,3]dithiol-2-one

C21H14O5S5 — CID 44557185

IUPAC4,6-bis[(E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]thieno[3,4-d][1,3]dithiol-2-one
SMILESO=c1sc2c(/C=C/c3scc4c3OCCO4)sc(/C=C/c3scc4c3OCCO4)c2s1
InChIInChI=1S/C21H14O5S5/c22-21-30-19-15(3-1-13-17-11(9-27-13)23-5-7-25-17)29-16(20(19)31-21)4-2-14-18-12(10-28-14)24-6-8-26-18/h1-4,9-10H,5-8H2/b3-1+,4-2+
InChIKeyMNCOTAGYLFMXPO-ZPUQHVIOSA-N
MW506.67 g/mol
LogP6.39
Rot. Bonds4

About 4,6-bis[(E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]thieno[3,4-d][1,3]dithiol-2-one

4,6-bis[(E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]thieno[3,4-d][1,3]dithiol-2-one (PubChem CID 44557185) has the molecular formula C21H14O5S5 and a molecular weight of 506.67 g/mol. Its IUPAC name is 4,6-bis[(E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]thieno[3,4-d][1,3]dithiol-2-one.

Molecular Properties

Compound Name4,6-bis[(E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]thieno[3,4-d][1,3]dithiol-2-one
PubChem CID44557185
Molecular FormulaC21H14O5S5
Molecular Weight506.67 g/mol
Exact Mass505.94
IUPAC Name4,6-bis[(E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]thieno[3,4-d][1,3]dithiol-2-one
SMILESO=c1sc2c(/C=C/c3scc4c3OCCO4)sc(/C=C/c3scc4c3OCCO4)c2s1
InChIInChI=1S/C21H14O5S5/c22-21-30-19-15(3-1-13-17-11(9-27-13)23-5-7-25-17)29-16(20(19)31-21)4-2-14-18-12(10-28-14)24-6-8-26-18/h1-4,9-10H,5-8H2/b3-1+,4-2+
InChIKeyMNCOTAGYLFMXPO-ZPUQHVIOSA-N
XLogP6.39
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.67
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 4,6-bis[(E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]thieno[3,4-d][1,3]dithiol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis[(E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]thieno[3,4-d][1,3]dithiol-2-one?
The IUPAC name of 4,6-bis[(E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]thieno[3,4-d][1,3]dithiol-2-one (CID 44557185) is 4,6-bis[(E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]thieno[3,4-d][1,3]dithiol-2-one.
What is the SMILES notation for 4,6-bis[(E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]thieno[3,4-d][1,3]dithiol-2-one?
The canonical SMILES for 4,6-bis[(E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]thieno[3,4-d][1,3]dithiol-2-one is O=c1sc2c(/C=C/c3scc4c3OCCO4)sc(/C=C/c3scc4c3OCCO4)c2s1.
What is the InChIKey of 4,6-bis[(E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]thieno[3,4-d][1,3]dithiol-2-one?
The InChIKey is MNCOTAGYLFMXPO-ZPUQHVIOSA-N. The full InChI is InChI=1S/C21H14O5S5/c22-21-30-19-15(3-1-13-17-11(9-27-13)23-5-7-25-17)29-16(20(19)31-21)4-2-14-18-12(10-28-14)24-6-8-26-18/h1-4,9-10H,5-8H2/b3-1+,4-2+.
What are the key properties of 4,6-bis[(E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]thieno[3,4-d][1,3]dithiol-2-one?
4,6-bis[(E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]thieno[3,4-d][1,3]dithiol-2-one has a molecular weight of 506.67 g/mol, XLogP of 6.39, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis[(E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]thieno[3,4-d][1,3]dithiol-2-one is sourced from PubChem (CID 44557185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).