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

C17H12F6S2 — CID 101271306

IUPAC4-[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
SMILESC=C1[CH+]C(C2=C(C3=C(C)SC(=C)[CH-]3)C(F)(F)C(F)(F)C2(F)F)=C(C)S1
InChIInChI=1S/C17H12F6S2/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/h5-6H,1-2H2,3-4H3
InChIKeyOXULRHHNZJIBEB-UHFFFAOYSA-N
MW394.41 g/mol
LogP6.68
Rot. Bonds2

About 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

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 (PubChem CID 101271306) has the molecular formula C17H12F6S2 and a molecular weight of 394.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID101271306
Molecular FormulaC17H12F6S2
Molecular Weight394.41 g/mol
Exact Mass394.03
IUPAC Name4-[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
SMILESC=C1[CH+]C(C2=C(C3=C(C)SC(=C)[CH-]3)C(F)(F)C(F)(F)C2(F)F)=C(C)S1
InChIInChI=1S/C17H12F6S2/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/h5-6H,1-2H2,3-4H3
InChIKeyOXULRHHNZJIBEB-UHFFFAOYSA-N
XLogP6.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.41
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 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
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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1[CH+]C(C2=C(C3=C(C)SC(=C)[CH-]3)C(F)(F)C(F)(F)C2(F)F)=C(C)S1.
What is the InChIKey of 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?
The InChIKey is OXULRHHNZJIBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F6S2/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/h5-6H,1-2H2,3-4H3.
What are the key properties of 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?
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 has a molecular weight of 394.41 g/mol, XLogP of 6.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101271306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).