5,5-dioctylcyclopenta[c]thiophene-4,6-dione

C23H36O2S — CID 58401147

IUPAC5,5-dioctylcyclopenta[c]thiophene-4,6-dione
SMILESCCCCCCCCC1(CCCCCCCC)C(=O)c2cscc2C1=O
InChIInChI=1S/C23H36O2S/c1-3-5-7-9-11-13-15-23(16-14-12-10-8-6-4-2)21(24)19-17-26-18-20(19)22(23)25/h17-18H,3-16H2,1-2H3
InChIKeyZRZNYFAMUWCGGJ-UHFFFAOYSA-N
MW376.61 g/mol
LogP7.61
Rot. Bonds14

About 5,5-dioctylcyclopenta[c]thiophene-4,6-dione

5,5-dioctylcyclopenta[c]thiophene-4,6-dione (PubChem CID 58401147) has the molecular formula C23H36O2S and a molecular weight of 376.61 g/mol. Its IUPAC name is 5,5-dioctylcyclopenta[c]thiophene-4,6-dione.

Molecular Properties

Compound Name5,5-dioctylcyclopenta[c]thiophene-4,6-dione
PubChem CID58401147
Molecular FormulaC23H36O2S
Molecular Weight376.61 g/mol
Exact Mass376.24
IUPAC Name5,5-dioctylcyclopenta[c]thiophene-4,6-dione
SMILESCCCCCCCCC1(CCCCCCCC)C(=O)c2cscc2C1=O
InChIInChI=1S/C23H36O2S/c1-3-5-7-9-11-13-15-23(16-14-12-10-8-6-4-2)21(24)19-17-26-18-20(19)22(23)25/h17-18H,3-16H2,1-2H3
InChIKeyZRZNYFAMUWCGGJ-UHFFFAOYSA-N
XLogP7.61
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.61
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 5,5-dioctylcyclopenta[c]thiophene-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,5-dihexyl-1,3-diazinane-2,4,6-trione
CID 15536734
2-methyl-2-octylthieno[3,4-d][1,3]dioxole
CID 141058651
6,7-dioctoxybenzo[f][2]benzothiole-4,9-dione
CID 141307534
9,9-didecylfluorene
CID 5135289
9,9-di(docosyl)fluorene
CID 22568526
(5R)-5-hexyl-4,5-dimethylthiophen-2-one
CID 59131231
3,3-didecyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine
CID 101388194
9,9-dioctylfluorene;ethane;fluoren-9-one;methane
CID 158051918
3,4-didecylthiophene
CID 21200004
4,4-didodecyl-5-oxo-3-sulfanylthiophene-2-carbaldehyde
CID 20731585
9,9,18,18-tetraoctyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
CID 58435013
2-hexyl-3-(1-iodoprop-2-ynyl)-2,5-dimethyl-1,3-thiazolidin-4-one
CID 88665466

Frequently Asked Questions

What is the IUPAC name of 5,5-dioctylcyclopenta[c]thiophene-4,6-dione?
The IUPAC name of 5,5-dioctylcyclopenta[c]thiophene-4,6-dione (CID 58401147) is 5,5-dioctylcyclopenta[c]thiophene-4,6-dione.
What is the SMILES notation for 5,5-dioctylcyclopenta[c]thiophene-4,6-dione?
The canonical SMILES for 5,5-dioctylcyclopenta[c]thiophene-4,6-dione is CCCCCCCCC1(CCCCCCCC)C(=O)c2cscc2C1=O.
What is the InChIKey of 5,5-dioctylcyclopenta[c]thiophene-4,6-dione?
The InChIKey is ZRZNYFAMUWCGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O2S/c1-3-5-7-9-11-13-15-23(16-14-12-10-8-6-4-2)21(24)19-17-26-18-20(19)22(23)25/h17-18H,3-16H2,1-2H3.
What are the key properties of 5,5-dioctylcyclopenta[c]thiophene-4,6-dione?
5,5-dioctylcyclopenta[c]thiophene-4,6-dione has a molecular weight of 376.61 g/mol, XLogP of 7.61, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dioctylcyclopenta[c]thiophene-4,6-dione is sourced from PubChem (CID 58401147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).