3-dodecyl-5,5-difluorocyclopenta[b]thiophene-4,6-dione

C19H26F2O2S — CID 139254638

IUPAC3-dodecyl-5,5-difluorocyclopenta[b]thiophene-4,6-dione
SMILESCCCCCCCCCCCCc1csc2c1C(=O)C(F)(F)C2=O
InChIInChI=1S/C19H26F2O2S/c1-2-3-4-5-6-7-8-9-10-11-12-14-13-24-16-15(14)17(22)19(20,21)18(16)23/h13H,2-12H2,1H3
InChIKeyORPSAQQDXPIKBQ-UHFFFAOYSA-N
MW356.48 g/mol
LogP6.23
Rot. Bonds11

About 3-dodecyl-5,5-difluorocyclopenta[b]thiophene-4,6-dione

3-dodecyl-5,5-difluorocyclopenta[b]thiophene-4,6-dione (PubChem CID 139254638) has the molecular formula C19H26F2O2S and a molecular weight of 356.48 g/mol. Its IUPAC name is 3-dodecyl-5,5-difluorocyclopenta[b]thiophene-4,6-dione.

Molecular Properties

Compound Name3-dodecyl-5,5-difluorocyclopenta[b]thiophene-4,6-dione
PubChem CID139254638
Molecular FormulaC19H26F2O2S
Molecular Weight356.48 g/mol
Exact Mass356.16
IUPAC Name3-dodecyl-5,5-difluorocyclopenta[b]thiophene-4,6-dione
SMILESCCCCCCCCCCCCc1csc2c1C(=O)C(F)(F)C2=O
InChIInChI=1S/C19H26F2O2S/c1-2-3-4-5-6-7-8-9-10-11-12-14-13-24-16-15(14)17(22)19(20,21)18(16)23/h13H,2-12H2,1H3
InChIKeyORPSAQQDXPIKBQ-UHFFFAOYSA-N
XLogP6.23
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.48
LogP ≤ 56.23
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-dodecyl-5,5-difluorocyclopenta[b]thiophene-4,6-dione?
The IUPAC name of 3-dodecyl-5,5-difluorocyclopenta[b]thiophene-4,6-dione (CID 139254638) is 3-dodecyl-5,5-difluorocyclopenta[b]thiophene-4,6-dione.
What is the SMILES notation for 3-dodecyl-5,5-difluorocyclopenta[b]thiophene-4,6-dione?
The canonical SMILES for 3-dodecyl-5,5-difluorocyclopenta[b]thiophene-4,6-dione is CCCCCCCCCCCCc1csc2c1C(=O)C(F)(F)C2=O.
What is the InChIKey of 3-dodecyl-5,5-difluorocyclopenta[b]thiophene-4,6-dione?
The InChIKey is ORPSAQQDXPIKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F2O2S/c1-2-3-4-5-6-7-8-9-10-11-12-14-13-24-16-15(14)17(22)19(20,21)18(16)23/h13H,2-12H2,1H3.
What are the key properties of 3-dodecyl-5,5-difluorocyclopenta[b]thiophene-4,6-dione?
3-dodecyl-5,5-difluorocyclopenta[b]thiophene-4,6-dione has a molecular weight of 356.48 g/mol, XLogP of 6.23, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecyl-5,5-difluorocyclopenta[b]thiophene-4,6-dione is sourced from PubChem (CID 139254638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).