4,4-dimethyl-1,3-dioxido-5-phenyl-2-thiophen-2-ylimidazole-1,3-diium

C15H14N2O2S — CID 14397463

IUPAC4,4-dimethyl-1,3-dioxido-5-phenyl-2-thiophen-2-ylimidazole-1,3-diium
SMILESCC1(C)C(c2ccccc2)=[N+]([O-])C(c2cccs2)=[N+]1[O-]
InChIInChI=1S/C15H14N2O2S/c1-15(2)13(11-7-4-3-5-8-11)16(18)14(17(15)19)12-9-6-10-20-12/h3-10H,1-2H3
InChIKeySRAKYQXCANFMCP-UHFFFAOYSA-N
MW286.36 g/mol
LogP2.80
Rot. Bonds2

About 4,4-dimethyl-1,3-dioxido-5-phenyl-2-thiophen-2-ylimidazole-1,3-diium

4,4-dimethyl-1,3-dioxido-5-phenyl-2-thiophen-2-ylimidazole-1,3-diium (PubChem CID 14397463) has the molecular formula C15H14N2O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is 4,4-dimethyl-1,3-dioxido-5-phenyl-2-thiophen-2-ylimidazole-1,3-diium.

Molecular Properties

Compound Name4,4-dimethyl-1,3-dioxido-5-phenyl-2-thiophen-2-ylimidazole-1,3-diium
PubChem CID14397463
Molecular FormulaC15H14N2O2S
Molecular Weight286.36 g/mol
Exact Mass286.08
IUPAC Name4,4-dimethyl-1,3-dioxido-5-phenyl-2-thiophen-2-ylimidazole-1,3-diium
SMILESCC1(C)C(c2ccccc2)=[N+]([O-])C(c2cccs2)=[N+]1[O-]
InChIInChI=1S/C15H14N2O2S/c1-15(2)13(11-7-4-3-5-8-11)16(18)14(17(15)19)12-9-6-10-20-12/h3-10H,1-2H3
InChIKeySRAKYQXCANFMCP-UHFFFAOYSA-N
XLogP2.80
TPSA52.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1,3-dioxido-5-phenyl-2-thiophen-2-ylimidazole-1,3-diium?
The IUPAC name of 4,4-dimethyl-1,3-dioxido-5-phenyl-2-thiophen-2-ylimidazole-1,3-diium (CID 14397463) is 4,4-dimethyl-1,3-dioxido-5-phenyl-2-thiophen-2-ylimidazole-1,3-diium.
What is the SMILES notation for 4,4-dimethyl-1,3-dioxido-5-phenyl-2-thiophen-2-ylimidazole-1,3-diium?
The canonical SMILES for 4,4-dimethyl-1,3-dioxido-5-phenyl-2-thiophen-2-ylimidazole-1,3-diium is CC1(C)C(c2ccccc2)=[N+]([O-])C(c2cccs2)=[N+]1[O-].
What is the InChIKey of 4,4-dimethyl-1,3-dioxido-5-phenyl-2-thiophen-2-ylimidazole-1,3-diium?
The InChIKey is SRAKYQXCANFMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2S/c1-15(2)13(11-7-4-3-5-8-11)16(18)14(17(15)19)12-9-6-10-20-12/h3-10H,1-2H3.
What are the key properties of 4,4-dimethyl-1,3-dioxido-5-phenyl-2-thiophen-2-ylimidazole-1,3-diium?
4,4-dimethyl-1,3-dioxido-5-phenyl-2-thiophen-2-ylimidazole-1,3-diium has a molecular weight of 286.36 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1,3-dioxido-5-phenyl-2-thiophen-2-ylimidazole-1,3-diium is sourced from PubChem (CID 14397463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).