2,6-dibromo-3,7-dioctylthieno[2,3-f][1]benzothiole-4,8-dione

C26H34Br2O2S2 — CID 101202538

IUPAC2,6-dibromo-3,7-dioctylthieno[2,3-f][1]benzothiole-4,8-dione
SMILESCCCCCCCCc1c(Br)sc2c1C(=O)c1sc(Br)c(CCCCCCCC)c1C2=O
InChIInChI=1S/C26H34Br2O2S2/c1-3-5-7-9-11-13-15-17-19-21(29)24-20(22(30)23(19)31-25(17)27)18(26(28)32-24)16-14-12-10-8-6-4-2/h3-16H2,1-2H3
InChIKeyBOHUUASCOKTFMY-UHFFFAOYSA-N
MW602.50 g/mol
LogP9.92
Rot. Bonds14

About 2,6-dibromo-3,7-dioctylthieno[2,3-f][1]benzothiole-4,8-dione

2,6-dibromo-3,7-dioctylthieno[2,3-f][1]benzothiole-4,8-dione (PubChem CID 101202538) has the molecular formula C26H34Br2O2S2 and a molecular weight of 602.50 g/mol. Its IUPAC name is 2,6-dibromo-3,7-dioctylthieno[2,3-f][1]benzothiole-4,8-dione.

Molecular Properties

Compound Name2,6-dibromo-3,7-dioctylthieno[2,3-f][1]benzothiole-4,8-dione
PubChem CID101202538
Molecular FormulaC26H34Br2O2S2
Molecular Weight602.50 g/mol
Exact Mass600.04
IUPAC Name2,6-dibromo-3,7-dioctylthieno[2,3-f][1]benzothiole-4,8-dione
SMILESCCCCCCCCc1c(Br)sc2c1C(=O)c1sc(Br)c(CCCCCCCC)c1C2=O
InChIInChI=1S/C26H34Br2O2S2/c1-3-5-7-9-11-13-15-17-19-21(29)24-20(22(30)23(19)31-25(17)27)18(26(28)32-24)16-14-12-10-8-6-4-2/h3-16H2,1-2H3
InChIKeyBOHUUASCOKTFMY-UHFFFAOYSA-N
XLogP9.92
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.50
LogP ≤ 59.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,5-dibromo-3,4-didecylthiophene
CID 59856343
4,10-bis(5-bromo-4-dodecylthiophen-2-yl)-5,9-didodecyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one
CID 87158309
2-(2-bromo-5,5-difluoro-3-hexyl-4-oxocyclopenta[b]thiophen-6-ylidene)propanedinitrile
CID 53475246
1,3-dibromo-5,7-dioctylthieno[3,4-f][2]benzothiole-4,8-dione
CID 132965993
5-bromo-6-hexylthieno[3,2-b]thiophene
CID 122397779
2-bromo-3,4-didecyl-5-(2-decyl-2,3-dihydrothiophen-5-yl)thiophene
CID 151029311
3,6-dihexyl-2,5-dimethylthieno[3,2-b]thiophene
CID 59265645
4,5-dioctyl-1,2-thiazol-3-one
CID 141215517
2,5-dibromo-3-heptyl-6-methylcyclohexa-2,5-diene-1,4-dione
CID 15632229
1,3-bis(5-bromo-6-hexylthieno[3,2-b]thiophen-2-yl)-5-(2-hexyldecyl)thieno[3,4-c]pyrrole-4,6-dione
CID 118625918
2,6-dibromo-4,8-didecylthieno[2,3-f][1]benzothiole
CID 68810648
2-bromo-5-hexyl-4-methylthiophen-3-amine
CID 114749215

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-3,7-dioctylthieno[2,3-f][1]benzothiole-4,8-dione?
The IUPAC name of 2,6-dibromo-3,7-dioctylthieno[2,3-f][1]benzothiole-4,8-dione (CID 101202538) is 2,6-dibromo-3,7-dioctylthieno[2,3-f][1]benzothiole-4,8-dione.
What is the SMILES notation for 2,6-dibromo-3,7-dioctylthieno[2,3-f][1]benzothiole-4,8-dione?
The canonical SMILES for 2,6-dibromo-3,7-dioctylthieno[2,3-f][1]benzothiole-4,8-dione is CCCCCCCCc1c(Br)sc2c1C(=O)c1sc(Br)c(CCCCCCCC)c1C2=O.
What is the InChIKey of 2,6-dibromo-3,7-dioctylthieno[2,3-f][1]benzothiole-4,8-dione?
The InChIKey is BOHUUASCOKTFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34Br2O2S2/c1-3-5-7-9-11-13-15-17-19-21(29)24-20(22(30)23(19)31-25(17)27)18(26(28)32-24)16-14-12-10-8-6-4-2/h3-16H2,1-2H3.
What are the key properties of 2,6-dibromo-3,7-dioctylthieno[2,3-f][1]benzothiole-4,8-dione?
2,6-dibromo-3,7-dioctylthieno[2,3-f][1]benzothiole-4,8-dione has a molecular weight of 602.50 g/mol, XLogP of 9.92, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-3,7-dioctylthieno[2,3-f][1]benzothiole-4,8-dione is sourced from PubChem (CID 101202538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).