1,3-dibromo-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione

C26H34Br2O2S2 — CID 132523609

IUPAC1,3-dibromo-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione
SMILESCCCCC(CC)Cc1sc(CC(CC)CCCC)c2c1C(=O)c1c(Br)sc(Br)c1C2=O
InChIInChI=1S/C26H34Br2O2S2/c1-5-9-11-15(7-3)13-17-19-20(18(31-17)14-16(8-4)12-10-6-2)24(30)22-21(23(19)29)25(27)32-26(22)28/h15-16H,5-14H2,1-4H3
InChIKeyDXKAGWWUCATEAS-UHFFFAOYSA-N
MW602.50 g/mol
LogP9.63
Rot. Bonds12

About 1,3-dibromo-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione

1,3-dibromo-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione (PubChem CID 132523609) has the molecular formula C26H34Br2O2S2 and a molecular weight of 602.50 g/mol. Its IUPAC name is 1,3-dibromo-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione.

Molecular Properties

Compound Name1,3-dibromo-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione
PubChem CID132523609
Molecular FormulaC26H34Br2O2S2
Molecular Weight602.50 g/mol
Exact Mass600.04
IUPAC Name1,3-dibromo-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione
SMILESCCCCC(CC)Cc1sc(CC(CC)CCCC)c2c1C(=O)c1c(Br)sc(Br)c1C2=O
InChIInChI=1S/C26H34Br2O2S2/c1-5-9-11-15(7-3)13-17-19-20(18(31-17)14-16(8-4)12-10-6-2)24(30)22-21(23(19)29)25(27)32-26(22)28/h15-16H,5-14H2,1-4H3
InChIKeyDXKAGWWUCATEAS-UHFFFAOYSA-N
XLogP9.63
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.50
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

1,3-Bis(5-bromothiophen-2-yl)-5,7-bis(2-ethylhexyl)benzo[1,2-c:4,5-c']dithiophene-4,8-dione
CID 122218817
1,3-Bis(5-bromo-4-(2-ethylhexyl)thiophen-2-yl)-5,7-bis(2-ethylhexyl)benzo(1,2-c:4,5-c')dithiophene-4,8-dione
CID 133083243
1,3-Bis(2-ethylhexyl)benzo[1,2-c:4,5-c']dithiophene-4,8-dione
CID 166450258
1,3,5,7-Tetramethylthieno[3,4-f][2]benzothiole-4,8-dione
CID 85846921
1,3,5,7-Tetramethyl-8-sulfanylidenethieno[3,4-f][2]benzothiol-4-one
CID 101251397
5,7Dibromo-2,3-bis(2-ethylhexyl)benzo[1,2-b:4,5-c']dithiophene-4,8-dione
CID 169448192
1,3-Dibromo-5,8-difluoro-6,7-dihexylbenzo[f][2]benzothiole-4,9-dione
CID 132915353
5,7-Dibromo-3-ethyl-2-fluorothieno[3,4-f][1]benzothiole-4,8-dione
CID 177536561
5,7-Dibromo-2-fluoro-3-hexylthieno[3,4-f][1]benzothiole-4,8-dione
CID 177595921
2,7-Dibromo-3-dodeca-1,2,3,4,5,6,7,8,9,10,11-undecaenyl-6-dodecylthieno[3,2-g][1]benzothiole-4,5-dione
CID 58184709
1,3-Dibromo-6,7-bis(2-ethylhexyl)benzo[f][2]benzothiole-4,9-dione
CID 58401182
2,7-Dibromo-3,6-didodecylthieno[3,2-g][1]benzothiole-4,5-dione
CID 66801901

Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione?
The IUPAC name of 1,3-dibromo-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione (CID 132523609) is 1,3-dibromo-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione.
What is the SMILES notation for 1,3-dibromo-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione?
The canonical SMILES for 1,3-dibromo-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione is CCCCC(CC)Cc1sc(CC(CC)CCCC)c2c1C(=O)c1c(Br)sc(Br)c1C2=O.
What is the InChIKey of 1,3-dibromo-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione?
The InChIKey is DXKAGWWUCATEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34Br2O2S2/c1-5-9-11-15(7-3)13-17-19-20(18(31-17)14-16(8-4)12-10-6-2)24(30)22-21(23(19)29)25(27)32-26(22)28/h15-16H,5-14H2,1-4H3.
What are the key properties of 1,3-dibromo-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione?
1,3-dibromo-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione has a molecular weight of 602.50 g/mol, XLogP of 9.63, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione is sourced from PubChem (CID 132523609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).