5,5-difluoro-1,3-dithiophen-2-ylcyclopenta[c]thiophene-4,6-dione

C15H6F2O2S3 — CID 59270701

IUPAC5,5-difluoro-1,3-dithiophen-2-ylcyclopenta[c]thiophene-4,6-dione
SMILESO=C1c2c(-c3cccs3)sc(-c3cccs3)c2C(=O)C1(F)F
InChIInChI=1S/C15H6F2O2S3/c16-15(17)13(18)9-10(14(15)19)12(8-4-2-6-21-8)22-11(9)7-3-1-5-20-7/h1-6H
InChIKeyQVRXPQRIWIMXHT-UHFFFAOYSA-N
MW352.41 g/mol
LogP5.22
Rot. Bonds2

About 5,5-difluoro-1,3-dithiophen-2-ylcyclopenta[c]thiophene-4,6-dione

5,5-difluoro-1,3-dithiophen-2-ylcyclopenta[c]thiophene-4,6-dione (PubChem CID 59270701) has the molecular formula C15H6F2O2S3 and a molecular weight of 352.41 g/mol. Its IUPAC name is 5,5-difluoro-1,3-dithiophen-2-ylcyclopenta[c]thiophene-4,6-dione.

Molecular Properties

Compound Name5,5-difluoro-1,3-dithiophen-2-ylcyclopenta[c]thiophene-4,6-dione
PubChem CID59270701
Molecular FormulaC15H6F2O2S3
Molecular Weight352.41 g/mol
Exact Mass351.95
IUPAC Name5,5-difluoro-1,3-dithiophen-2-ylcyclopenta[c]thiophene-4,6-dione
SMILESO=C1c2c(-c3cccs3)sc(-c3cccs3)c2C(=O)C1(F)F
InChIInChI=1S/C15H6F2O2S3/c16-15(17)13(18)9-10(14(15)19)12(8-4-2-6-21-8)22-11(9)7-3-1-5-20-7/h1-6H
InChIKeyQVRXPQRIWIMXHT-UHFFFAOYSA-N
XLogP5.22
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.41
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-1,3-dithiophen-2-ylcyclopenta[c]thiophene-4,6-dione?
The IUPAC name of 5,5-difluoro-1,3-dithiophen-2-ylcyclopenta[c]thiophene-4,6-dione (CID 59270701) is 5,5-difluoro-1,3-dithiophen-2-ylcyclopenta[c]thiophene-4,6-dione.
What is the SMILES notation for 5,5-difluoro-1,3-dithiophen-2-ylcyclopenta[c]thiophene-4,6-dione?
The canonical SMILES for 5,5-difluoro-1,3-dithiophen-2-ylcyclopenta[c]thiophene-4,6-dione is O=C1c2c(-c3cccs3)sc(-c3cccs3)c2C(=O)C1(F)F.
What is the InChIKey of 5,5-difluoro-1,3-dithiophen-2-ylcyclopenta[c]thiophene-4,6-dione?
The InChIKey is QVRXPQRIWIMXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H6F2O2S3/c16-15(17)13(18)9-10(14(15)19)12(8-4-2-6-21-8)22-11(9)7-3-1-5-20-7/h1-6H.
What are the key properties of 5,5-difluoro-1,3-dithiophen-2-ylcyclopenta[c]thiophene-4,6-dione?
5,5-difluoro-1,3-dithiophen-2-ylcyclopenta[c]thiophene-4,6-dione has a molecular weight of 352.41 g/mol, XLogP of 5.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-1,3-dithiophen-2-ylcyclopenta[c]thiophene-4,6-dione is sourced from PubChem (CID 59270701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).