5,7-bis(2,3-dihydrothieno[3,4-b][1,4]dithiin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine

C18H14O2S7 — CID 101382609

IUPAC5,7-bis(2,3-dihydrothieno[3,4-b][1,4]dithiin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine
SMILESc1sc(-c2sc(-c3scc4c3SCCS4)c3c2OCCO3)c2c1SCCS2
InChIInChI=1S/C18H14O2S7/c1-2-20-12-11(19-1)15(17-13-9(7-25-17)21-3-5-23-13)27-16(12)18-14-10(8-26-18)22-4-6-24-14/h7-8H,1-6H2
InChIKeyPKNQXFIRGHELLS-UHFFFAOYSA-N
MW486.78 g/mol
LogP7.37
Rot. Bonds2

About 5,7-bis(2,3-dihydrothieno[3,4-b][1,4]dithiin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine

5,7-bis(2,3-dihydrothieno[3,4-b][1,4]dithiin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine (PubChem CID 101382609) has the molecular formula C18H14O2S7 and a molecular weight of 486.78 g/mol. Its IUPAC name is 5,7-bis(2,3-dihydrothieno[3,4-b][1,4]dithiin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine.

Molecular Properties

Compound Name5,7-bis(2,3-dihydrothieno[3,4-b][1,4]dithiin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine
PubChem CID101382609
Molecular FormulaC18H14O2S7
Molecular Weight486.78 g/mol
Exact Mass485.90
IUPAC Name5,7-bis(2,3-dihydrothieno[3,4-b][1,4]dithiin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine
SMILESc1sc(-c2sc(-c3scc4c3SCCS4)c3c2OCCO3)c2c1SCCS2
InChIInChI=1S/C18H14O2S7/c1-2-20-12-11(19-1)15(17-13-9(7-25-17)21-3-5-23-13)27-16(12)18-14-10(8-26-18)22-4-6-24-14/h7-8H,1-6H2
InChIKeyPKNQXFIRGHELLS-UHFFFAOYSA-N
XLogP7.37
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.78
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5,7-bis(2,3-dihydrothieno[3,4-b][1,4]dithiin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The IUPAC name of 5,7-bis(2,3-dihydrothieno[3,4-b][1,4]dithiin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine (CID 101382609) is 5,7-bis(2,3-dihydrothieno[3,4-b][1,4]dithiin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine.
What is the SMILES notation for 5,7-bis(2,3-dihydrothieno[3,4-b][1,4]dithiin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The canonical SMILES for 5,7-bis(2,3-dihydrothieno[3,4-b][1,4]dithiin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine is c1sc(-c2sc(-c3scc4c3SCCS4)c3c2OCCO3)c2c1SCCS2.
What is the InChIKey of 5,7-bis(2,3-dihydrothieno[3,4-b][1,4]dithiin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The InChIKey is PKNQXFIRGHELLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O2S7/c1-2-20-12-11(19-1)15(17-13-9(7-25-17)21-3-5-23-13)27-16(12)18-14-10(8-26-18)22-4-6-24-14/h7-8H,1-6H2.
What are the key properties of 5,7-bis(2,3-dihydrothieno[3,4-b][1,4]dithiin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine?
5,7-bis(2,3-dihydrothieno[3,4-b][1,4]dithiin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine has a molecular weight of 486.78 g/mol, XLogP of 7.37, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-bis(2,3-dihydrothieno[3,4-b][1,4]dithiin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine is sourced from PubChem (CID 101382609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).