3-[2-(2,5-dimethyl-1-oxothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-dimethylthiophene 1-oxide

C17H14F6O2S2 — CID 21044709

IUPAC3-[2-(2,5-dimethyl-1-oxothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-dimethylthiophene 1-oxide
SMILESCC1=CC(C2=C(C3=C(C)S(=O)C(C)=C3)C(F)(F)C(F)(F)C2(F)F)=C(C)S1=O
InChIInChI=1S/C17H14F6O2S2/c1-7-5-11(9(3)26(7)24)13-14(12-6-8(2)27(25)10(12)4)16(20,21)17(22,23)15(13,18)19/h5-6H,1-4H3
InChIKeyNQIMXNGMXZQVPL-UHFFFAOYSA-N
MW428.42 g/mol
LogP5.08
Rot. Bonds2

About 3-[2-(2,5-dimethyl-1-oxothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-dimethylthiophene 1-oxide

3-[2-(2,5-dimethyl-1-oxothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-dimethylthiophene 1-oxide (PubChem CID 21044709) has the molecular formula C17H14F6O2S2 and a molecular weight of 428.42 g/mol. Its IUPAC name is 3-[2-(2,5-dimethyl-1-oxothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-dimethylthiophene 1-oxide.

Molecular Properties

Compound Name3-[2-(2,5-dimethyl-1-oxothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-dimethylthiophene 1-oxide
PubChem CID21044709
Molecular FormulaC17H14F6O2S2
Molecular Weight428.42 g/mol
Exact Mass428.03
IUPAC Name3-[2-(2,5-dimethyl-1-oxothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-dimethylthiophene 1-oxide
SMILESCC1=CC(C2=C(C3=C(C)S(=O)C(C)=C3)C(F)(F)C(F)(F)C2(F)F)=C(C)S1=O
InChIInChI=1S/C17H14F6O2S2/c1-7-5-11(9(3)26(7)24)13-14(12-6-8(2)27(25)10(12)4)16(20,21)17(22,23)15(13,18)19/h5-6H,1-4H3
InChIKeyNQIMXNGMXZQVPL-UHFFFAOYSA-N
XLogP5.08
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.42
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2,5-Dimethyl-1,1-dioxothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-dimethylthiophene 1,1-dioxide
CID 21044708
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
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
3-[2-(1,1-Dihydroxy-2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1,1-dihydroxy-2,5-dimethylthiophene
CID 154538197

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,5-dimethyl-1-oxothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-dimethylthiophene 1-oxide?
The IUPAC name of 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) is 3-[2-(2,5-dimethyl-1-oxothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-dimethylthiophene 1-oxide.
What is the SMILES notation for 3-[2-(2,5-dimethyl-1-oxothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-dimethylthiophene 1-oxide?
The canonical SMILES for 3-[2-(2,5-dimethyl-1-oxothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-dimethylthiophene 1-oxide is CC1=CC(C2=C(C3=C(C)S(=O)C(C)=C3)C(F)(F)C(F)(F)C2(F)F)=C(C)S1=O.
What is the InChIKey of 3-[2-(2,5-dimethyl-1-oxothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-dimethylthiophene 1-oxide?
The InChIKey is NQIMXNGMXZQVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F6O2S2/c1-7-5-11(9(3)26(7)24)13-14(12-6-8(2)27(25)10(12)4)16(20,21)17(22,23)15(13,18)19/h5-6H,1-4H3.
What are the key properties of 3-[2-(2,5-dimethyl-1-oxothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-dimethylthiophene 1-oxide?
3-[2-(2,5-dimethyl-1-oxothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-dimethylthiophene 1-oxide has a molecular weight of 428.42 g/mol, XLogP of 5.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,5-dimethyl-1-oxothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-dimethylthiophene 1-oxide is sourced from PubChem (CID 21044709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).