3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxy-4-methylthiophen-3-yl)cyclopenten-1-yl]-2-methoxy-4-methylthiophene

C17H14F6O2S2 — CID 162621207

IUPAC3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxy-4-methylthiophen-3-yl)cyclopenten-1-yl]-2-methoxy-4-methylthiophene
SMILESCOc1scc(C)c1C1=C(c2c(C)csc2OC)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C17H14F6O2S2/c1-7-5-26-13(24-3)9(7)11-12(10-8(2)6-27-14(10)25-4)16(20,21)17(22,23)15(11,18)19/h5-6H,1-4H3
InChIKeyPWANOKIMKLRGEY-UHFFFAOYSA-N
MW428.42 g/mol
LogP6.27
Rot. Bonds4

About 3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxy-4-methylthiophen-3-yl)cyclopenten-1-yl]-2-methoxy-4-methylthiophene

3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxy-4-methylthiophen-3-yl)cyclopenten-1-yl]-2-methoxy-4-methylthiophene (PubChem CID 162621207) has the molecular formula C17H14F6O2S2 and a molecular weight of 428.42 g/mol. Its IUPAC name is 3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxy-4-methylthiophen-3-yl)cyclopenten-1-yl]-2-methoxy-4-methylthiophene.

Molecular Properties

Compound Name3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxy-4-methylthiophen-3-yl)cyclopenten-1-yl]-2-methoxy-4-methylthiophene
PubChem CID162621207
Molecular FormulaC17H14F6O2S2
Molecular Weight428.42 g/mol
Exact Mass428.03
IUPAC Name3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxy-4-methylthiophen-3-yl)cyclopenten-1-yl]-2-methoxy-4-methylthiophene
SMILESCOc1scc(C)c1C1=C(c2c(C)csc2OC)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C17H14F6O2S2/c1-7-5-26-13(24-3)9(7)11-12(10-8(2)6-27-14(10)25-4)16(20,21)17(22,23)15(11,18)19/h5-6H,1-4H3
InChIKeyPWANOKIMKLRGEY-UHFFFAOYSA-N
XLogP6.27
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.42
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[3,3,4,4,5,5-hexafluoro-2-(2-methoxy-4-methylthiophen-3-yl)cyclopenten-1-yl]-2-methoxy-4-methylthiophene?
The IUPAC name of 3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxy-4-methylthiophen-3-yl)cyclopenten-1-yl]-2-methoxy-4-methylthiophene (CID 162621207) is 3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxy-4-methylthiophen-3-yl)cyclopenten-1-yl]-2-methoxy-4-methylthiophene.
What is the SMILES notation for 3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxy-4-methylthiophen-3-yl)cyclopenten-1-yl]-2-methoxy-4-methylthiophene?
The canonical SMILES for 3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxy-4-methylthiophen-3-yl)cyclopenten-1-yl]-2-methoxy-4-methylthiophene is COc1scc(C)c1C1=C(c2c(C)csc2OC)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxy-4-methylthiophen-3-yl)cyclopenten-1-yl]-2-methoxy-4-methylthiophene?
The InChIKey is PWANOKIMKLRGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F6O2S2/c1-7-5-26-13(24-3)9(7)11-12(10-8(2)6-27-14(10)25-4)16(20,21)17(22,23)15(11,18)19/h5-6H,1-4H3.
What are the key properties of 3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxy-4-methylthiophen-3-yl)cyclopenten-1-yl]-2-methoxy-4-methylthiophene?
3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxy-4-methylthiophen-3-yl)cyclopenten-1-yl]-2-methoxy-4-methylthiophene has a molecular weight of 428.42 g/mol, XLogP of 6.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxy-4-methylthiophen-3-yl)cyclopenten-1-yl]-2-methoxy-4-methylthiophene is sourced from PubChem (CID 162621207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).