2,2,2-trifluoro-1-[5-[3-(propylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone

C12H11F3N2O4S2 — CID 25168856

IUPAC2,2,2-trifluoro-1-[5-[3-(propylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone
SMILESCCCS(=O)(=O)Cc1noc(-c2ccc(C(=O)C(F)(F)F)s2)n1
InChIInChI=1S/C12H11F3N2O4S2/c1-2-5-23(19,20)6-9-16-11(21-17-9)8-4-3-7(22-8)10(18)12(13,14)15/h3-4H,2,5-6H2,1H3
InChIKeyANGRBZMMPDQGNC-UHFFFAOYSA-N
MW368.36 g/mol
LogP2.87
Rot. Bonds6

About 2,2,2-trifluoro-1-[5-[3-(propylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone

2,2,2-trifluoro-1-[5-[3-(propylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone (PubChem CID 25168856) has the molecular formula C12H11F3N2O4S2 and a molecular weight of 368.36 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[5-[3-(propylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[5-[3-(propylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone
PubChem CID25168856
Molecular FormulaC12H11F3N2O4S2
Molecular Weight368.36 g/mol
Exact Mass368.01
IUPAC Name2,2,2-trifluoro-1-[5-[3-(propylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone
SMILESCCCS(=O)(=O)Cc1noc(-c2ccc(C(=O)C(F)(F)F)s2)n1
InChIInChI=1S/C12H11F3N2O4S2/c1-2-5-23(19,20)6-9-16-11(21-17-9)8-4-3-7(22-8)10(18)12(13,14)15/h3-4H,2,5-6H2,1H3
InChIKeyANGRBZMMPDQGNC-UHFFFAOYSA-N
XLogP2.87
TPSA90.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[5-[3-(propylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[5-[3-(propylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone (CID 25168856) is 2,2,2-trifluoro-1-[5-[3-(propylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[5-[3-(propylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[5-[3-(propylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone is CCCS(=O)(=O)Cc1noc(-c2ccc(C(=O)C(F)(F)F)s2)n1.
What is the InChIKey of 2,2,2-trifluoro-1-[5-[3-(propylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone?
The InChIKey is ANGRBZMMPDQGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O4S2/c1-2-5-23(19,20)6-9-16-11(21-17-9)8-4-3-7(22-8)10(18)12(13,14)15/h3-4H,2,5-6H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-[5-[3-(propylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone?
2,2,2-trifluoro-1-[5-[3-(propylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone has a molecular weight of 368.36 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[5-[3-(propylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 25168856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).