3-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one

C8H9F3N2O2S — CID 65129486

IUPAC3-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one
SMILESCCSCc1noc(CC(=O)C(F)(F)F)n1
InChIInChI=1S/C8H9F3N2O2S/c1-2-16-4-6-12-7(15-13-6)3-5(14)8(9,10)11/h2-4H2,1H3
InChIKeyMQBYTRJWGRRWHB-UHFFFAOYSA-N
MW254.23 g/mol
LogP2.00
Rot. Bonds5

About 3-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one

3-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one (PubChem CID 65129486) has the molecular formula C8H9F3N2O2S and a molecular weight of 254.23 g/mol. Its IUPAC name is 3-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one.

Molecular Properties

Compound Name3-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one
PubChem CID65129486
Molecular FormulaC8H9F3N2O2S
Molecular Weight254.23 g/mol
Exact Mass254.03
IUPAC Name3-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one
SMILESCCSCc1noc(CC(=O)C(F)(F)F)n1
InChIInChI=1S/C8H9F3N2O2S/c1-2-16-4-6-12-7(15-13-6)3-5(14)8(9,10)11/h2-4H2,1H3
InChIKeyMQBYTRJWGRRWHB-UHFFFAOYSA-N
XLogP2.00
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.23
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 65130266
1,1,1-trifluoro-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63346367
[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanol
CID 65129843
4-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 65130840
3-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one
CID 103150951
3-[3-[ethyl(methyl)amino]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one
CID 116808870
3-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-methyl-2-phenylpropanoic acid
CID 65131137
3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one
CID 63345293
3-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one
CID 116780226
1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-amine
CID 65129726
3-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 81072564
1,1-difluoro-3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63344687

Frequently Asked Questions

What is the IUPAC name of 3-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one?
The IUPAC name of 3-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one (CID 65129486) is 3-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one.
What is the SMILES notation for 3-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one?
The canonical SMILES for 3-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one is CCSCc1noc(CC(=O)C(F)(F)F)n1.
What is the InChIKey of 3-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one?
The InChIKey is MQBYTRJWGRRWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2S/c1-2-16-4-6-12-7(15-13-6)3-5(14)8(9,10)11/h2-4H2,1H3.
What are the key properties of 3-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one?
3-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one has a molecular weight of 254.23 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 65129486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).