6,7-dioctoxybenzo[f][2]benzothiole-4,9-dione

C28H38O4S — CID 141307534

IUPAC6,7-dioctoxybenzo[f][2]benzothiole-4,9-dione
SMILESCCCCCCCCOc1cc2c(cc1OCCCCCCCC)C(=O)c1cscc1C2=O
InChIInChI=1S/C28H38O4S/c1-3-5-7-9-11-13-15-31-25-17-21-22(28(30)24-20-33-19-23(24)27(21)29)18-26(25)32-16-14-12-10-8-6-4-2/h17-20H,3-16H2,1-2H3
InChIKeyQPNCMJUIWQPALS-UHFFFAOYSA-N
MW470.68 g/mol
LogP8.00
Rot. Bonds16

About 6,7-dioctoxybenzo[f][2]benzothiole-4,9-dione

6,7-dioctoxybenzo[f][2]benzothiole-4,9-dione (PubChem CID 141307534) has the molecular formula C28H38O4S and a molecular weight of 470.68 g/mol. Its IUPAC name is 6,7-dioctoxybenzo[f][2]benzothiole-4,9-dione.

Molecular Properties

Compound Name6,7-dioctoxybenzo[f][2]benzothiole-4,9-dione
PubChem CID141307534
Molecular FormulaC28H38O4S
Molecular Weight470.68 g/mol
Exact Mass470.25
IUPAC Name6,7-dioctoxybenzo[f][2]benzothiole-4,9-dione
SMILESCCCCCCCCOc1cc2c(cc1OCCCCCCCC)C(=O)c1cscc1C2=O
InChIInChI=1S/C28H38O4S/c1-3-5-7-9-11-13-15-31-25-17-21-22(28(30)24-20-33-19-23(24)27(21)29)18-26(25)32-16-14-12-10-8-6-4-2/h17-20H,3-16H2,1-2H3
InChIKeyQPNCMJUIWQPALS-UHFFFAOYSA-N
XLogP8.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.68
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6,7-dioctoxybenzo[f][2]benzothiole-4,9-dione with MolForge

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Related Compounds

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CID 86042647
2,3,6,7-tetradodecoxy-10H-anthracen-9-one
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1,2,4,5-tetrakis-decoxybenzene
CID 10556791
3,4-dihexoxythiophene;ethene
CID 175595567
2,3,6,7-tetrakis-decoxy-1,5-bis[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecoxy]anthracene-9,10-dione
CID 102283831
2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene
CID 100981967
2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene
CID 86225228
3-decoxy-4-methylthiophene
CID 86002875
2-butoxy-7-hexoxyfluoren-9-one
CID 6425371
5,6-dihexoxy-2,3-dihydroinden-1-one
CID 139785249
2,3-dibutoxy-6,7,10,11-tetrakis-decoxytriphenylene
CID 86203884
2,3,6,7,10-pentahexoxy-11-[3-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxypropoxy]triphenylene
CID 100981965

Frequently Asked Questions

What is the IUPAC name of 6,7-dioctoxybenzo[f][2]benzothiole-4,9-dione?
The IUPAC name of 6,7-dioctoxybenzo[f][2]benzothiole-4,9-dione (CID 141307534) is 6,7-dioctoxybenzo[f][2]benzothiole-4,9-dione.
What is the SMILES notation for 6,7-dioctoxybenzo[f][2]benzothiole-4,9-dione?
The canonical SMILES for 6,7-dioctoxybenzo[f][2]benzothiole-4,9-dione is CCCCCCCCOc1cc2c(cc1OCCCCCCCC)C(=O)c1cscc1C2=O.
What is the InChIKey of 6,7-dioctoxybenzo[f][2]benzothiole-4,9-dione?
The InChIKey is QPNCMJUIWQPALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O4S/c1-3-5-7-9-11-13-15-31-25-17-21-22(28(30)24-20-33-19-23(24)27(21)29)18-26(25)32-16-14-12-10-8-6-4-2/h17-20H,3-16H2,1-2H3.
What are the key properties of 6,7-dioctoxybenzo[f][2]benzothiole-4,9-dione?
6,7-dioctoxybenzo[f][2]benzothiole-4,9-dione has a molecular weight of 470.68 g/mol, XLogP of 8.00, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dioctoxybenzo[f][2]benzothiole-4,9-dione is sourced from PubChem (CID 141307534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).