1-[4-(1,1-dioxo-2,5-dihydrothiophen-3-yl)phenyl]ethanone

C12H12O3S — CID 112757744

IUPAC1-[4-(1,1-dioxo-2,5-dihydrothiophen-3-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(C2=CCS(=O)(=O)C2)cc1
InChIInChI=1S/C12H12O3S/c1-9(13)10-2-4-11(5-3-10)12-6-7-16(14,15)8-12/h2-6H,7-8H2,1H3
InChIKeyKZZRRRGULDTKCY-UHFFFAOYSA-N
MW236.29 g/mol
LogP1.70
Rot. Bonds2

About 1-[4-(1,1-dioxo-2,5-dihydrothiophen-3-yl)phenyl]ethanone

1-[4-(1,1-dioxo-2,5-dihydrothiophen-3-yl)phenyl]ethanone (PubChem CID 112757744) has the molecular formula C12H12O3S and a molecular weight of 236.29 g/mol. Its IUPAC name is 1-[4-(1,1-dioxo-2,5-dihydrothiophen-3-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(1,1-dioxo-2,5-dihydrothiophen-3-yl)phenyl]ethanone
PubChem CID112757744
Molecular FormulaC12H12O3S
Molecular Weight236.29 g/mol
Exact Mass236.05
IUPAC Name1-[4-(1,1-dioxo-2,5-dihydrothiophen-3-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(C2=CCS(=O)(=O)C2)cc1
InChIInChI=1S/C12H12O3S/c1-9(13)10-2-4-11(5-3-10)12-6-7-16(14,15)8-12/h2-6H,7-8H2,1H3
InChIKeyKZZRRRGULDTKCY-UHFFFAOYSA-N
XLogP1.70
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,1-dioxo-2,5-dihydrothiophen-3-yl)phenyl]ethanone?
The IUPAC name of 1-[4-(1,1-dioxo-2,5-dihydrothiophen-3-yl)phenyl]ethanone (CID 112757744) is 1-[4-(1,1-dioxo-2,5-dihydrothiophen-3-yl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(1,1-dioxo-2,5-dihydrothiophen-3-yl)phenyl]ethanone?
The canonical SMILES for 1-[4-(1,1-dioxo-2,5-dihydrothiophen-3-yl)phenyl]ethanone is CC(=O)c1ccc(C2=CCS(=O)(=O)C2)cc1.
What is the InChIKey of 1-[4-(1,1-dioxo-2,5-dihydrothiophen-3-yl)phenyl]ethanone?
The InChIKey is KZZRRRGULDTKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3S/c1-9(13)10-2-4-11(5-3-10)12-6-7-16(14,15)8-12/h2-6H,7-8H2,1H3.
What are the key properties of 1-[4-(1,1-dioxo-2,5-dihydrothiophen-3-yl)phenyl]ethanone?
1-[4-(1,1-dioxo-2,5-dihydrothiophen-3-yl)phenyl]ethanone has a molecular weight of 236.29 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1-dioxo-2,5-dihydrothiophen-3-yl)phenyl]ethanone is sourced from PubChem (CID 112757744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).