3-[3,3,4,4,5,5-hexafluoro-2-(5-methyl-2-methylidene-3H-thiophen-4-yl)cyclopenten-1-yl]-2-methyl-5-methylidenethiophen-1-ium

C17H13F6S2+ — CID 136785321

IUPAC3-[3,3,4,4,5,5-hexafluoro-2-(5-methyl-2-methylidene-3H-thiophen-4-yl)cyclopenten-1-yl]-2-methyl-5-methylidenethiophen-1-ium
SMILESC=C1CC(C2=C(C3=CC(=C)[S+]=C3C)C(F)(F)C(F)(F)C2(F)F)=C(C)S1
InChIInChI=1S/C17H13F6S2/c1-7-5-11(9(3)24-7)13-14(12-6-8(2)25-10(12)4)16(20,21)17(22,23)15(13,18)19/h5H,1-2,6H2,3-4H3/q+1
InChIKeyPULAZIFZMNEILW-UHFFFAOYSA-N
MW395.41 g/mol
LogP5.86
Rot. Bonds2

About 3-[3,3,4,4,5,5-hexafluoro-2-(5-methyl-2-methylidene-3H-thiophen-4-yl)cyclopenten-1-yl]-2-methyl-5-methylidenethiophen-1-ium

3-[3,3,4,4,5,5-hexafluoro-2-(5-methyl-2-methylidene-3H-thiophen-4-yl)cyclopenten-1-yl]-2-methyl-5-methylidenethiophen-1-ium (PubChem CID 136785321) has the molecular formula C17H13F6S2+ and a molecular weight of 395.41 g/mol. Its IUPAC name is 3-[3,3,4,4,5,5-hexafluoro-2-(5-methyl-2-methylidene-3H-thiophen-4-yl)cyclopenten-1-yl]-2-methyl-5-methylidenethiophen-1-ium.

Molecular Properties

Compound Name3-[3,3,4,4,5,5-hexafluoro-2-(5-methyl-2-methylidene-3H-thiophen-4-yl)cyclopenten-1-yl]-2-methyl-5-methylidenethiophen-1-ium
PubChem CID136785321
Molecular FormulaC17H13F6S2+
Molecular Weight395.41 g/mol
Exact Mass395.04
IUPAC Name3-[3,3,4,4,5,5-hexafluoro-2-(5-methyl-2-methylidene-3H-thiophen-4-yl)cyclopenten-1-yl]-2-methyl-5-methylidenethiophen-1-ium
SMILESC=C1CC(C2=C(C3=CC(=C)[S+]=C3C)C(F)(F)C(F)(F)C2(F)F)=C(C)S1
InChIInChI=1S/C17H13F6S2/c1-7-5-11(9(3)24-7)13-14(12-6-8(2)25-10(12)4)16(20,21)17(22,23)15(13,18)19/h5H,1-2,6H2,3-4H3/q+1
InChIKeyPULAZIFZMNEILW-UHFFFAOYSA-N
XLogP5.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.41
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-[3,3,4,4,5,5-hexafluoro-2-(5-methyl-2-methylidene-3H-thiophen-4-yl)cyclopenten-1-yl]-2-methyl-5-methylidenethiophen-1-ium with MolForge

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Related Compounds

3-[2-(2,5-Dimethyl-1-oxothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-dimethylthiophene 1-oxide
CID 21044709
(2Z)-2-[1-fluoro-2-[4-[(3E,7E)-4,8,9-trifluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]cyclohexa-1,3-dien-1-yl]prop-2-enylidene]-3-methylidene-5-propylthiophene
CID 145203811
4-[3,3,4,4,5,5-hexafluoro-2-(5-methyl-2-methylidene-3H-thiophen-3-id-4-yl)cyclopenten-1-yl]-5-methyl-2-methylidene-3H-thiophen-3-ylium
CID 101271306
dilithium;4-[3,3,4,4,5,5-hexafluoro-2-(5-methyl-2H-thiophen-2-id-4-yl)cyclopenten-1-yl]-5-methyl-2H-thiophen-2-ide
CID 177424625

Frequently Asked Questions

What is the IUPAC name of 3-[3,3,4,4,5,5-hexafluoro-2-(5-methyl-2-methylidene-3H-thiophen-4-yl)cyclopenten-1-yl]-2-methyl-5-methylidenethiophen-1-ium?
The IUPAC name of 3-[3,3,4,4,5,5-hexafluoro-2-(5-methyl-2-methylidene-3H-thiophen-4-yl)cyclopenten-1-yl]-2-methyl-5-methylidenethiophen-1-ium (CID 136785321) is 3-[3,3,4,4,5,5-hexafluoro-2-(5-methyl-2-methylidene-3H-thiophen-4-yl)cyclopenten-1-yl]-2-methyl-5-methylidenethiophen-1-ium.
What is the SMILES notation for 3-[3,3,4,4,5,5-hexafluoro-2-(5-methyl-2-methylidene-3H-thiophen-4-yl)cyclopenten-1-yl]-2-methyl-5-methylidenethiophen-1-ium?
The canonical SMILES for 3-[3,3,4,4,5,5-hexafluoro-2-(5-methyl-2-methylidene-3H-thiophen-4-yl)cyclopenten-1-yl]-2-methyl-5-methylidenethiophen-1-ium is C=C1CC(C2=C(C3=CC(=C)[S+]=C3C)C(F)(F)C(F)(F)C2(F)F)=C(C)S1.
What is the InChIKey of 3-[3,3,4,4,5,5-hexafluoro-2-(5-methyl-2-methylidene-3H-thiophen-4-yl)cyclopenten-1-yl]-2-methyl-5-methylidenethiophen-1-ium?
The InChIKey is PULAZIFZMNEILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F6S2/c1-7-5-11(9(3)24-7)13-14(12-6-8(2)25-10(12)4)16(20,21)17(22,23)15(13,18)19/h5H,1-2,6H2,3-4H3/q+1.
What are the key properties of 3-[3,3,4,4,5,5-hexafluoro-2-(5-methyl-2-methylidene-3H-thiophen-4-yl)cyclopenten-1-yl]-2-methyl-5-methylidenethiophen-1-ium?
3-[3,3,4,4,5,5-hexafluoro-2-(5-methyl-2-methylidene-3H-thiophen-4-yl)cyclopenten-1-yl]-2-methyl-5-methylidenethiophen-1-ium has a molecular weight of 395.41 g/mol, XLogP of 5.86, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,3,4,4,5,5-hexafluoro-2-(5-methyl-2-methylidene-3H-thiophen-4-yl)cyclopenten-1-yl]-2-methyl-5-methylidenethiophen-1-ium is sourced from PubChem (CID 136785321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).