1,3-dibromo-5,7-dioctylthieno[3,4-f][2]benzothiole-4,8-dione

C26H34Br2O2S2 — CID 132965993

IUPAC1,3-dibromo-5,7-dioctylthieno[3,4-f][2]benzothiole-4,8-dione
SMILESCCCCCCCCc1sc(CCCCCCCC)c2c1C(=O)c1c(Br)sc(Br)c1C2=O
InChIInChI=1S/C26H34Br2O2S2/c1-3-5-7-9-11-13-15-17-19-20(18(31-17)16-14-12-10-8-6-4-2)24(30)22-21(23(19)29)25(27)32-26(22)28/h3-16H2,1-2H3
InChIKeyJSJLRPWZDYXLQC-UHFFFAOYSA-N
MW602.50 g/mol
LogP9.92
Rot. Bonds14

About 1,3-dibromo-5,7-dioctylthieno[3,4-f][2]benzothiole-4,8-dione

1,3-dibromo-5,7-dioctylthieno[3,4-f][2]benzothiole-4,8-dione (PubChem CID 132965993) has the molecular formula C26H34Br2O2S2 and a molecular weight of 602.50 g/mol. Its IUPAC name is 1,3-dibromo-5,7-dioctylthieno[3,4-f][2]benzothiole-4,8-dione.

Molecular Properties

Compound Name1,3-dibromo-5,7-dioctylthieno[3,4-f][2]benzothiole-4,8-dione
PubChem CID132965993
Molecular FormulaC26H34Br2O2S2
Molecular Weight602.50 g/mol
Exact Mass600.04
IUPAC Name1,3-dibromo-5,7-dioctylthieno[3,4-f][2]benzothiole-4,8-dione
SMILESCCCCCCCCc1sc(CCCCCCCC)c2c1C(=O)c1c(Br)sc(Br)c1C2=O
InChIInChI=1S/C26H34Br2O2S2/c1-3-5-7-9-11-13-15-17-19-20(18(31-17)16-14-12-10-8-6-4-2)24(30)22-21(23(19)29)25(27)32-26(22)28/h3-16H2,1-2H3
InChIKeyJSJLRPWZDYXLQC-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

2,6-dibromo-3,7-dioctylthieno[2,3-f][1]benzothiole-4,8-dione
CID 101202538
2,5-dibromo-3,4-didecylthiophene
CID 59856343
1,3-dibromo-5-pentadecan-8-ylthieno[3,4-c]pyrrole-4,6-dione
CID 90363217
2-bromo-5-hexyl-4-methylthiophen-3-amine
CID 114749215
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-bromo-5-pentyl-1,3-thiazole-4-carboxylic acid
CID 68515406
5,7-dibromo-2,3-didecylthieno[3,4-b]pyrazine
CID 21199980
4,6-dibromo-2-dodecylthieno[2,3-c]thiophene
CID 67499277
3-hexyl-1-methyl-6,7-dihydro-5H-2-benzothiophen-4-one
CID 59089019
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
2,5-dibromo-3,4-di(icosoxy)thiophene
CID 141270733

Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-5,7-dioctylthieno[3,4-f][2]benzothiole-4,8-dione?
The IUPAC name of 1,3-dibromo-5,7-dioctylthieno[3,4-f][2]benzothiole-4,8-dione (CID 132965993) is 1,3-dibromo-5,7-dioctylthieno[3,4-f][2]benzothiole-4,8-dione.
What is the SMILES notation for 1,3-dibromo-5,7-dioctylthieno[3,4-f][2]benzothiole-4,8-dione?
The canonical SMILES for 1,3-dibromo-5,7-dioctylthieno[3,4-f][2]benzothiole-4,8-dione is CCCCCCCCc1sc(CCCCCCCC)c2c1C(=O)c1c(Br)sc(Br)c1C2=O.
What is the InChIKey of 1,3-dibromo-5,7-dioctylthieno[3,4-f][2]benzothiole-4,8-dione?
The InChIKey is JSJLRPWZDYXLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34Br2O2S2/c1-3-5-7-9-11-13-15-17-19-20(18(31-17)16-14-12-10-8-6-4-2)24(30)22-21(23(19)29)25(27)32-26(22)28/h3-16H2,1-2H3.
What are the key properties of 1,3-dibromo-5,7-dioctylthieno[3,4-f][2]benzothiole-4,8-dione?
1,3-dibromo-5,7-dioctylthieno[3,4-f][2]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 1,3-dibromo-5,7-dioctylthieno[3,4-f][2]benzothiole-4,8-dione is sourced from PubChem (CID 132965993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).