3-(2,2,3,3,4,4-hexafluoro-5-methylcyclopentyl)-2,5-dithiophen-2-ylthiophene

C18H12F6S3 — CID 134505102

IUPAC3-(2,2,3,3,4,4-hexafluoro-5-methylcyclopentyl)-2,5-dithiophen-2-ylthiophene
SMILESCC1C(c2cc(-c3cccs3)sc2-c2cccs2)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C18H12F6S3/c1-9-14(17(21,22)18(23,24)16(9,19)20)10-8-13(11-4-2-6-25-11)27-15(10)12-5-3-7-26-12/h2-9,14H,1H3
InChIKeyRSNCQEOSVGVMGJ-UHFFFAOYSA-N
MW438.48 g/mol
LogP7.84
Rot. Bonds3

About 3-(2,2,3,3,4,4-hexafluoro-5-methylcyclopentyl)-2,5-dithiophen-2-ylthiophene

3-(2,2,3,3,4,4-hexafluoro-5-methylcyclopentyl)-2,5-dithiophen-2-ylthiophene (PubChem CID 134505102) has the molecular formula C18H12F6S3 and a molecular weight of 438.48 g/mol. Its IUPAC name is 3-(2,2,3,3,4,4-hexafluoro-5-methylcyclopentyl)-2,5-dithiophen-2-ylthiophene.

Molecular Properties

Compound Name3-(2,2,3,3,4,4-hexafluoro-5-methylcyclopentyl)-2,5-dithiophen-2-ylthiophene
PubChem CID134505102
Molecular FormulaC18H12F6S3
Molecular Weight438.48 g/mol
Exact Mass438.00
IUPAC Name3-(2,2,3,3,4,4-hexafluoro-5-methylcyclopentyl)-2,5-dithiophen-2-ylthiophene
SMILESCC1C(c2cc(-c3cccs3)sc2-c2cccs2)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C18H12F6S3/c1-9-14(17(21,22)18(23,24)16(9,19)20)10-8-13(11-4-2-6-25-11)27-15(10)12-5-3-7-26-12/h2-9,14H,1H3
InChIKeyRSNCQEOSVGVMGJ-UHFFFAOYSA-N
XLogP7.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.48
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2,3,3,4,4-hexafluoro-5-methylcyclopentyl)-2,5-dithiophen-2-ylthiophene?
The IUPAC name of 3-(2,2,3,3,4,4-hexafluoro-5-methylcyclopentyl)-2,5-dithiophen-2-ylthiophene (CID 134505102) is 3-(2,2,3,3,4,4-hexafluoro-5-methylcyclopentyl)-2,5-dithiophen-2-ylthiophene.
What is the SMILES notation for 3-(2,2,3,3,4,4-hexafluoro-5-methylcyclopentyl)-2,5-dithiophen-2-ylthiophene?
The canonical SMILES for 3-(2,2,3,3,4,4-hexafluoro-5-methylcyclopentyl)-2,5-dithiophen-2-ylthiophene is CC1C(c2cc(-c3cccs3)sc2-c2cccs2)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 3-(2,2,3,3,4,4-hexafluoro-5-methylcyclopentyl)-2,5-dithiophen-2-ylthiophene?
The InChIKey is RSNCQEOSVGVMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F6S3/c1-9-14(17(21,22)18(23,24)16(9,19)20)10-8-13(11-4-2-6-25-11)27-15(10)12-5-3-7-26-12/h2-9,14H,1H3.
What are the key properties of 3-(2,2,3,3,4,4-hexafluoro-5-methylcyclopentyl)-2,5-dithiophen-2-ylthiophene?
3-(2,2,3,3,4,4-hexafluoro-5-methylcyclopentyl)-2,5-dithiophen-2-ylthiophene has a molecular weight of 438.48 g/mol, XLogP of 7.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,3,3,4,4-hexafluoro-5-methylcyclopentyl)-2,5-dithiophen-2-ylthiophene is sourced from PubChem (CID 134505102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).