4,6-bis[(E)-2-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)ethenyl]thieno[3,4-d][1,3]dithiol-2-one

C21H12Br2O5S5 — CID 44557252

IUPAC4,6-bis[(E)-2-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)ethenyl]thieno[3,4-d][1,3]dithiol-2-one
SMILESO=c1sc2c(/C=C/c3sc(Br)c4c3OCCO4)sc(/C=C/c3sc(Br)c4c3OCCO4)c2s1
InChIInChI=1S/C21H12Br2O5S5/c22-19-15-13(25-5-7-27-15)9(30-19)1-3-11-17-18(33-21(24)32-17)12(29-11)4-2-10-14-16(20(23)31-10)28-8-6-26-14/h1-4H,5-8H2/b3-1+,4-2+
InChIKeySQJMJXKNVMAJGA-ZPUQHVIOSA-N
MW664.47 g/mol
LogP7.92
Rot. Bonds4

About 4,6-bis[(E)-2-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)ethenyl]thieno[3,4-d][1,3]dithiol-2-one

4,6-bis[(E)-2-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)ethenyl]thieno[3,4-d][1,3]dithiol-2-one (PubChem CID 44557252) has the molecular formula C21H12Br2O5S5 and a molecular weight of 664.47 g/mol. Its IUPAC name is 4,6-bis[(E)-2-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)ethenyl]thieno[3,4-d][1,3]dithiol-2-one.

Molecular Properties

Compound Name4,6-bis[(E)-2-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)ethenyl]thieno[3,4-d][1,3]dithiol-2-one
PubChem CID44557252
Molecular FormulaC21H12Br2O5S5
Molecular Weight664.47 g/mol
Exact Mass661.77
IUPAC Name4,6-bis[(E)-2-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)ethenyl]thieno[3,4-d][1,3]dithiol-2-one
SMILESO=c1sc2c(/C=C/c3sc(Br)c4c3OCCO4)sc(/C=C/c3sc(Br)c4c3OCCO4)c2s1
InChIInChI=1S/C21H12Br2O5S5/c22-19-15-13(25-5-7-27-15)9(30-19)1-3-11-17-18(33-21(24)32-17)12(29-11)4-2-10-14-16(20(23)31-10)28-8-6-26-14/h1-4H,5-8H2/b3-1+,4-2+
InChIKeySQJMJXKNVMAJGA-ZPUQHVIOSA-N
XLogP7.92
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.47
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 4,6-bis[(E)-2-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)ethenyl]thieno[3,4-d][1,3]dithiol-2-one with MolForge

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Related Compounds

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

Frequently Asked Questions

What is the IUPAC name of 4,6-bis[(E)-2-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)ethenyl]thieno[3,4-d][1,3]dithiol-2-one?
The IUPAC name of 4,6-bis[(E)-2-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)ethenyl]thieno[3,4-d][1,3]dithiol-2-one (CID 44557252) is 4,6-bis[(E)-2-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)ethenyl]thieno[3,4-d][1,3]dithiol-2-one.
What is the SMILES notation for 4,6-bis[(E)-2-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)ethenyl]thieno[3,4-d][1,3]dithiol-2-one?
The canonical SMILES for 4,6-bis[(E)-2-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)ethenyl]thieno[3,4-d][1,3]dithiol-2-one is O=c1sc2c(/C=C/c3sc(Br)c4c3OCCO4)sc(/C=C/c3sc(Br)c4c3OCCO4)c2s1.
What is the InChIKey of 4,6-bis[(E)-2-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)ethenyl]thieno[3,4-d][1,3]dithiol-2-one?
The InChIKey is SQJMJXKNVMAJGA-ZPUQHVIOSA-N. The full InChI is InChI=1S/C21H12Br2O5S5/c22-19-15-13(25-5-7-27-15)9(30-19)1-3-11-17-18(33-21(24)32-17)12(29-11)4-2-10-14-16(20(23)31-10)28-8-6-26-14/h1-4H,5-8H2/b3-1+,4-2+.
What are the key properties of 4,6-bis[(E)-2-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)ethenyl]thieno[3,4-d][1,3]dithiol-2-one?
4,6-bis[(E)-2-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)ethenyl]thieno[3,4-d][1,3]dithiol-2-one has a molecular weight of 664.47 g/mol, XLogP of 7.92, 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-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)ethenyl]thieno[3,4-d][1,3]dithiol-2-one is sourced from PubChem (CID 44557252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).