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

C45H18F6O6S9 — CID 139038625

IUPAC5,5-difluoro-1,3-dithiophen-2-ylcyclopenta[c]thiophene-4,6-dione
SMILESO=C1c2c(-c3cccs3)sc(-c3cccs3)c2C(=O)C1(F)F.O=C1c2c(-c3cccs3)sc(-c3cccs3)c2C(=O)C1(F)F.O=C1c2c(-c3cccs3)sc(-c3cccs3)c2C(=O)C1(F)F
InChIInChI=1S/3C15H6F2O2S3/c3*16-15(17)13(18)9-10(14(15)19)12(8-4-2-6-21-8)22-11(9)7-3-1-5-20-7/h3*1-6H
InChIKeyQUQTYDTZMZRNLW-UHFFFAOYSA-N
MW1057.22 g/mol
LogP15.66
Rot. Bonds6

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 139038625) has the molecular formula C45H18F6O6S9 and a molecular weight of 1057.22 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 CID139038625
Molecular FormulaC45H18F6O6S9
Molecular Weight1057.22 g/mol
Exact Mass1055.85
IUPAC Name5,5-difluoro-1,3-dithiophen-2-ylcyclopenta[c]thiophene-4,6-dione
SMILESO=C1c2c(-c3cccs3)sc(-c3cccs3)c2C(=O)C1(F)F.O=C1c2c(-c3cccs3)sc(-c3cccs3)c2C(=O)C1(F)F.O=C1c2c(-c3cccs3)sc(-c3cccs3)c2C(=O)C1(F)F
InChIInChI=1S/3C15H6F2O2S3/c3*16-15(17)13(18)9-10(14(15)19)12(8-4-2-6-21-8)22-11(9)7-3-1-5-20-7/h3*1-6H
InChIKeyQUQTYDTZMZRNLW-UHFFFAOYSA-N
XLogP15.66
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001057.22
LogP ≤ 515.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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 139038625) 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.O=C1c2c(-c3cccs3)sc(-c3cccs3)c2C(=O)C1(F)F.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 QUQTYDTZMZRNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/3C15H6F2O2S3/c3*16-15(17)13(18)9-10(14(15)19)12(8-4-2-6-21-8)22-11(9)7-3-1-5-20-7/h3*1-6H.
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 1057.22 g/mol, XLogP of 15.66, 6 rotatable bonds, 0 hydrogen bond donors, and 15 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 139038625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).