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

C26H34Br2O2S2 — CID 169448192

IUPAC5,7-dibromo-2,3-bis(2-ethylhexyl)thieno[3,4-f][1]benzothiole-4,8-dione
SMILESCCCCC(CC)Cc1sc2c(c1CC(CC)CCCC)C(=O)c1c(Br)sc(Br)c1C2=O
InChIInChI=1S/C26H34Br2O2S2/c1-5-9-11-15(7-3)13-17-18(14-16(8-4)12-10-6-2)31-24-19(17)22(29)20-21(23(24)30)26(28)32-25(20)27/h15-16H,5-14H2,1-4H3
InChIKeyMDTSZPRSSUZXJE-UHFFFAOYSA-N
MW602.50 g/mol
LogP9.63
Rot. Bonds12

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

5,7-dibromo-2,3-bis(2-ethylhexyl)thieno[3,4-f][1]benzothiole-4,8-dione (PubChem CID 169448192) has the molecular formula C26H34Br2O2S2 and a molecular weight of 602.50 g/mol. Its IUPAC name is 5,7-dibromo-2,3-bis(2-ethylhexyl)thieno[3,4-f][1]benzothiole-4,8-dione.

Molecular Properties

Compound Name5,7-dibromo-2,3-bis(2-ethylhexyl)thieno[3,4-f][1]benzothiole-4,8-dione
PubChem CID169448192
Molecular FormulaC26H34Br2O2S2
Molecular Weight602.50 g/mol
Exact Mass600.04
IUPAC Name5,7-dibromo-2,3-bis(2-ethylhexyl)thieno[3,4-f][1]benzothiole-4,8-dione
SMILESCCCCC(CC)Cc1sc2c(c1CC(CC)CCCC)C(=O)c1c(Br)sc(Br)c1C2=O
InChIInChI=1S/C26H34Br2O2S2/c1-5-9-11-15(7-3)13-17-18(14-16(8-4)12-10-6-2)31-24-19(17)22(29)20-21(23(24)30)26(28)32-25(20)27/h15-16H,5-14H2,1-4H3
InChIKeyMDTSZPRSSUZXJE-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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Frequently Asked Questions

What is the IUPAC name of 5,7-dibromo-2,3-bis(2-ethylhexyl)thieno[3,4-f][1]benzothiole-4,8-dione?
The IUPAC name of 5,7-dibromo-2,3-bis(2-ethylhexyl)thieno[3,4-f][1]benzothiole-4,8-dione (CID 169448192) is 5,7-dibromo-2,3-bis(2-ethylhexyl)thieno[3,4-f][1]benzothiole-4,8-dione.
What is the SMILES notation for 5,7-dibromo-2,3-bis(2-ethylhexyl)thieno[3,4-f][1]benzothiole-4,8-dione?
The canonical SMILES for 5,7-dibromo-2,3-bis(2-ethylhexyl)thieno[3,4-f][1]benzothiole-4,8-dione is CCCCC(CC)Cc1sc2c(c1CC(CC)CCCC)C(=O)c1c(Br)sc(Br)c1C2=O.
What is the InChIKey of 5,7-dibromo-2,3-bis(2-ethylhexyl)thieno[3,4-f][1]benzothiole-4,8-dione?
The InChIKey is MDTSZPRSSUZXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34Br2O2S2/c1-5-9-11-15(7-3)13-17-18(14-16(8-4)12-10-6-2)31-24-19(17)22(29)20-21(23(24)30)26(28)32-25(20)27/h15-16H,5-14H2,1-4H3.
What are the key properties of 5,7-dibromo-2,3-bis(2-ethylhexyl)thieno[3,4-f][1]benzothiole-4,8-dione?
5,7-dibromo-2,3-bis(2-ethylhexyl)thieno[3,4-f][1]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 5,7-dibromo-2,3-bis(2-ethylhexyl)thieno[3,4-f][1]benzothiole-4,8-dione is sourced from PubChem (CID 169448192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).