2-[4-[2-[5-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-5,5-dimethyl-1,3-dioxane

C27H30F6O4S2 — CID 10555485

IUPAC2-[4-[2-[5-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-5,5-dimethyl-1,3-dioxane
SMILESCc1sc(C2OCC(C)(C)CO2)cc1C1=C(c2cc(C3OCC(C)(C)CO3)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C27H30F6O4S2/c1-13-15(7-17(38-13)21-34-9-23(3,4)10-35-21)19-20(26(30,31)27(32,33)25(19,28)29)16-8-18(39-14(16)2)22-36-11-24(5,6)12-37-22/h7-8,21-22H,9-12H2,1-6H3
InChIKeyQXEPHMPKWSASLM-UHFFFAOYSA-N
MW596.66 g/mol
LogP8.40
Rot. Bonds4

About 2-[4-[2-[5-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-5,5-dimethyl-1,3-dioxane

2-[4-[2-[5-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-5,5-dimethyl-1,3-dioxane (PubChem CID 10555485) has the molecular formula C27H30F6O4S2 and a molecular weight of 596.66 g/mol. Its IUPAC name is 2-[4-[2-[5-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-5,5-dimethyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[2-[5-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-5,5-dimethyl-1,3-dioxane
PubChem CID10555485
Molecular FormulaC27H30F6O4S2
Molecular Weight596.66 g/mol
Exact Mass596.15
IUPAC Name2-[4-[2-[5-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-5,5-dimethyl-1,3-dioxane
SMILESCc1sc(C2OCC(C)(C)CO2)cc1C1=C(c2cc(C3OCC(C)(C)CO3)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C27H30F6O4S2/c1-13-15(7-17(38-13)21-34-9-23(3,4)10-35-21)19-20(26(30,31)27(32,33)25(19,28)29)16-8-18(39-14(16)2)22-36-11-24(5,6)12-37-22/h7-8,21-22H,9-12H2,1-6H3
InChIKeyQXEPHMPKWSASLM-UHFFFAOYSA-N
XLogP8.40
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.66
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-[2-[5-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-5,5-dimethyl-1,3-dioxane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[5-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-5,5-dimethyl-1,3-dioxane?
The IUPAC name of 2-[4-[2-[5-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-5,5-dimethyl-1,3-dioxane (CID 10555485) is 2-[4-[2-[5-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-5,5-dimethyl-1,3-dioxane.
What is the SMILES notation for 2-[4-[2-[5-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-5,5-dimethyl-1,3-dioxane?
The canonical SMILES for 2-[4-[2-[5-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-5,5-dimethyl-1,3-dioxane is Cc1sc(C2OCC(C)(C)CO2)cc1C1=C(c2cc(C3OCC(C)(C)CO3)sc2C)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 2-[4-[2-[5-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-5,5-dimethyl-1,3-dioxane?
The InChIKey is QXEPHMPKWSASLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F6O4S2/c1-13-15(7-17(38-13)21-34-9-23(3,4)10-35-21)19-20(26(30,31)27(32,33)25(19,28)29)16-8-18(39-14(16)2)22-36-11-24(5,6)12-37-22/h7-8,21-22H,9-12H2,1-6H3.
What are the key properties of 2-[4-[2-[5-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-5,5-dimethyl-1,3-dioxane?
2-[4-[2-[5-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-5,5-dimethyl-1,3-dioxane has a molecular weight of 596.66 g/mol, XLogP of 8.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[5-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-5,5-dimethyl-1,3-dioxane is sourced from PubChem (CID 10555485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).