1-phenyl-2-thiophen-2-ylethane-1,2-dione

C12H8O2S — CID 2175267

IUPAC1-phenyl-2-thiophen-2-ylethane-1,2-dione
SMILESO=C(C(=O)c1cccs1)c1ccccc1
InChIInChI=1S/C12H8O2S/c13-11(9-5-2-1-3-6-9)12(14)10-7-4-8-15-10/h1-8H
InChIKeyXRKPGGCWIIXZNF-UHFFFAOYSA-N
MW216.26 g/mol
LogP2.81
Rot. Bonds3

About 1-phenyl-2-thiophen-2-ylethane-1,2-dione

1-phenyl-2-thiophen-2-ylethane-1,2-dione (PubChem CID 2175267) has the molecular formula C12H8O2S and a molecular weight of 216.26 g/mol. Its IUPAC name is 1-phenyl-2-thiophen-2-ylethane-1,2-dione.

Molecular Properties

Compound Name1-phenyl-2-thiophen-2-ylethane-1,2-dione
PubChem CID2175267
Molecular FormulaC12H8O2S
Molecular Weight216.26 g/mol
Exact Mass216.02
IUPAC Name1-phenyl-2-thiophen-2-ylethane-1,2-dione
SMILESO=C(C(=O)c1cccs1)c1ccccc1
InChIInChI=1S/C12H8O2S/c13-11(9-5-2-1-3-6-9)12(14)10-7-4-8-15-10/h1-8H
InChIKeyXRKPGGCWIIXZNF-UHFFFAOYSA-N
XLogP2.81
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-phenyl-1-thiophen-2-ylprop-2-en-1-one
CID 3007406
benzamide;thiophene-2-carboxamide
CID 174752818
2-[(E)-1,2-diphenyl-2-thiophen-2-ylethenyl]thiophene
CID 10688838
benzoyl thiophene-2-carboxylate
CID 174319053
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
[1,2-diphenyl-2-(thiophene-2-carbonyloxy)ethenyl] thiophene-2-carboxylate
CID 140844707
benzoic acid;ethane;1-thiophen-2-ylethanone
CID 158279091
CID 11204853
CID 11204853
thiophene-2-carboxylic acid;dihydrochloride
CID 142681507
formaldehyde;thiophene-2-carboxylic acid
CID 158716916
bis(1,2-diphenylethane-1,2-dione);dihydrochloride
CID 67930699
1,2-diphenylethane-1,2-dione;sulfane
CID 159672950

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-thiophen-2-ylethane-1,2-dione?
The IUPAC name of 1-phenyl-2-thiophen-2-ylethane-1,2-dione (CID 2175267) is 1-phenyl-2-thiophen-2-ylethane-1,2-dione.
What is the SMILES notation for 1-phenyl-2-thiophen-2-ylethane-1,2-dione?
The canonical SMILES for 1-phenyl-2-thiophen-2-ylethane-1,2-dione is O=C(C(=O)c1cccs1)c1ccccc1.
What is the InChIKey of 1-phenyl-2-thiophen-2-ylethane-1,2-dione?
The InChIKey is XRKPGGCWIIXZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O2S/c13-11(9-5-2-1-3-6-9)12(14)10-7-4-8-15-10/h1-8H.
What are the key properties of 1-phenyl-2-thiophen-2-ylethane-1,2-dione?
1-phenyl-2-thiophen-2-ylethane-1,2-dione has a molecular weight of 216.26 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-thiophen-2-ylethane-1,2-dione is sourced from PubChem (CID 2175267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).