1,1,1-trifluoro-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one

C12H9F3N2O2S — CID 65143647

IUPAC1,1,1-trifluoro-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one
SMILESO=C(Cc1nc(CSc2ccccc2)no1)C(F)(F)F
InChIInChI=1S/C12H9F3N2O2S/c13-12(14,15)9(18)6-11-16-10(17-19-11)7-20-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyZJBHUXQEHMWGDB-UHFFFAOYSA-N
MW302.28 g/mol
LogP3.04
Rot. Bonds5

About 1,1,1-trifluoro-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one

1,1,1-trifluoro-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one (PubChem CID 65143647) has the molecular formula C12H9F3N2O2S and a molecular weight of 302.28 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one
PubChem CID65143647
Molecular FormulaC12H9F3N2O2S
Molecular Weight302.28 g/mol
Exact Mass302.03
IUPAC Name1,1,1-trifluoro-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one
SMILESO=C(Cc1nc(CSc2ccccc2)no1)C(F)(F)F
InChIInChI=1S/C12H9F3N2O2S/c13-12(14,15)9(18)6-11-16-10(17-19-11)7-20-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyZJBHUXQEHMWGDB-UHFFFAOYSA-N
XLogP3.04
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one?
The IUPAC name of 1,1,1-trifluoro-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one (CID 65143647) is 1,1,1-trifluoro-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one?
The canonical SMILES for 1,1,1-trifluoro-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one is O=C(Cc1nc(CSc2ccccc2)no1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one?
The InChIKey is ZJBHUXQEHMWGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2S/c13-12(14,15)9(18)6-11-16-10(17-19-11)7-20-8-4-2-1-3-5-8/h1-5H,6-7H2.
What are the key properties of 1,1,1-trifluoro-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one?
1,1,1-trifluoro-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one has a molecular weight of 302.28 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one is sourced from PubChem (CID 65143647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).