1,3-dibromo-5,8-difluoro-6,7-dihexylbenzo[f][2]benzothiole-4,9-dione

C24H26Br2F2O2S — CID 132915353

IUPAC1,3-dibromo-5,8-difluoro-6,7-dihexylbenzo[f][2]benzothiole-4,9-dione
SMILESCCCCCCc1c(F)c2c(c(F)c1CCCCCC)C(=O)c1c(Br)sc(Br)c1C2=O
InChIInChI=1S/C24H26Br2F2O2S/c1-3-5-7-9-11-13-14(12-10-8-6-4-2)20(28)16-15(19(13)27)21(29)17-18(22(16)30)24(26)31-23(17)25/h3-12H2,1-2H3
InChIKeyWQJCLNGCTWUJBW-UHFFFAOYSA-N
MW576.34 g/mol
LogP8.57
Rot. Bonds10

About 1,3-dibromo-5,8-difluoro-6,7-dihexylbenzo[f][2]benzothiole-4,9-dione

1,3-dibromo-5,8-difluoro-6,7-dihexylbenzo[f][2]benzothiole-4,9-dione (PubChem CID 132915353) has the molecular formula C24H26Br2F2O2S and a molecular weight of 576.34 g/mol. Its IUPAC name is 1,3-dibromo-5,8-difluoro-6,7-dihexylbenzo[f][2]benzothiole-4,9-dione.

Molecular Properties

Compound Name1,3-dibromo-5,8-difluoro-6,7-dihexylbenzo[f][2]benzothiole-4,9-dione
PubChem CID132915353
Molecular FormulaC24H26Br2F2O2S
Molecular Weight576.34 g/mol
Exact Mass574.00
IUPAC Name1,3-dibromo-5,8-difluoro-6,7-dihexylbenzo[f][2]benzothiole-4,9-dione
SMILESCCCCCCc1c(F)c2c(c(F)c1CCCCCC)C(=O)c1c(Br)sc(Br)c1C2=O
InChIInChI=1S/C24H26Br2F2O2S/c1-3-5-7-9-11-13-14(12-10-8-6-4-2)20(28)16-15(19(13)27)21(29)17-18(22(16)30)24(26)31-23(17)25/h3-12H2,1-2H3
InChIKeyWQJCLNGCTWUJBW-UHFFFAOYSA-N
XLogP8.57
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.34
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-5,8-difluoro-6,7-dihexylbenzo[f][2]benzothiole-4,9-dione?
The IUPAC name of 1,3-dibromo-5,8-difluoro-6,7-dihexylbenzo[f][2]benzothiole-4,9-dione (CID 132915353) is 1,3-dibromo-5,8-difluoro-6,7-dihexylbenzo[f][2]benzothiole-4,9-dione.
What is the SMILES notation for 1,3-dibromo-5,8-difluoro-6,7-dihexylbenzo[f][2]benzothiole-4,9-dione?
The canonical SMILES for 1,3-dibromo-5,8-difluoro-6,7-dihexylbenzo[f][2]benzothiole-4,9-dione is CCCCCCc1c(F)c2c(c(F)c1CCCCCC)C(=O)c1c(Br)sc(Br)c1C2=O.
What is the InChIKey of 1,3-dibromo-5,8-difluoro-6,7-dihexylbenzo[f][2]benzothiole-4,9-dione?
The InChIKey is WQJCLNGCTWUJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Br2F2O2S/c1-3-5-7-9-11-13-14(12-10-8-6-4-2)20(28)16-15(19(13)27)21(29)17-18(22(16)30)24(26)31-23(17)25/h3-12H2,1-2H3.
What are the key properties of 1,3-dibromo-5,8-difluoro-6,7-dihexylbenzo[f][2]benzothiole-4,9-dione?
1,3-dibromo-5,8-difluoro-6,7-dihexylbenzo[f][2]benzothiole-4,9-dione has a molecular weight of 576.34 g/mol, XLogP of 8.57, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-5,8-difluoro-6,7-dihexylbenzo[f][2]benzothiole-4,9-dione is sourced from PubChem (CID 132915353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).