4-ethoxy-1,1-dioxo-2,5-diphenylthiophen-3-one

C18H16O4S — CID 12570199

IUPAC4-ethoxy-1,1-dioxo-2,5-diphenylthiophen-3-one
SMILESCCOC1=C(c2ccccc2)S(=O)(=O)C(c2ccccc2)C1=O
InChIInChI=1S/C18H16O4S/c1-2-22-16-15(19)17(13-9-5-3-6-10-13)23(20,21)18(16)14-11-7-4-8-12-14/h3-12,17H,2H2,1H3
InChIKeySDXIQKVAKXQBKQ-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.13
Rot. Bonds4

About 4-ethoxy-1,1-dioxo-2,5-diphenylthiophen-3-one

4-ethoxy-1,1-dioxo-2,5-diphenylthiophen-3-one (PubChem CID 12570199) has the molecular formula C18H16O4S and a molecular weight of 328.39 g/mol. Its IUPAC name is 4-ethoxy-1,1-dioxo-2,5-diphenylthiophen-3-one.

Molecular Properties

Compound Name4-ethoxy-1,1-dioxo-2,5-diphenylthiophen-3-one
PubChem CID12570199
Molecular FormulaC18H16O4S
Molecular Weight328.39 g/mol
Exact Mass328.08
IUPAC Name4-ethoxy-1,1-dioxo-2,5-diphenylthiophen-3-one
SMILESCCOC1=C(c2ccccc2)S(=O)(=O)C(c2ccccc2)C1=O
InChIInChI=1S/C18H16O4S/c1-2-22-16-15(19)17(13-9-5-3-6-10-13)23(20,21)18(16)14-11-7-4-8-12-14/h3-12,17H,2H2,1H3
InChIKeySDXIQKVAKXQBKQ-UHFFFAOYSA-N
XLogP3.13
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-1,1-dioxo-2,5-diphenylthiophen-3-one?
The IUPAC name of 4-ethoxy-1,1-dioxo-2,5-diphenylthiophen-3-one (CID 12570199) is 4-ethoxy-1,1-dioxo-2,5-diphenylthiophen-3-one.
What is the SMILES notation for 4-ethoxy-1,1-dioxo-2,5-diphenylthiophen-3-one?
The canonical SMILES for 4-ethoxy-1,1-dioxo-2,5-diphenylthiophen-3-one is CCOC1=C(c2ccccc2)S(=O)(=O)C(c2ccccc2)C1=O.
What is the InChIKey of 4-ethoxy-1,1-dioxo-2,5-diphenylthiophen-3-one?
The InChIKey is SDXIQKVAKXQBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O4S/c1-2-22-16-15(19)17(13-9-5-3-6-10-13)23(20,21)18(16)14-11-7-4-8-12-14/h3-12,17H,2H2,1H3.
What are the key properties of 4-ethoxy-1,1-dioxo-2,5-diphenylthiophen-3-one?
4-ethoxy-1,1-dioxo-2,5-diphenylthiophen-3-one has a molecular weight of 328.39 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-1,1-dioxo-2,5-diphenylthiophen-3-one is sourced from PubChem (CID 12570199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).