1,1,1-trifluoro-3-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one

C10H13F3N2O2S — CID 65134650

IUPAC1,1,1-trifluoro-3-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCCCSCc1noc(C(C)C(=O)C(F)(F)F)n1
InChIInChI=1S/C10H13F3N2O2S/c1-3-4-18-5-7-14-9(17-15-7)6(2)8(16)10(11,12)13/h6H,3-5H2,1-2H3
InChIKeyRKJMXQVVOQSHND-UHFFFAOYSA-N
MW282.29 g/mol
LogP2.95
Rot. Bonds6

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

1,1,1-trifluoro-3-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one (PubChem CID 65134650) has the molecular formula C10H13F3N2O2S and a molecular weight of 282.29 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one
PubChem CID65134650
Molecular FormulaC10H13F3N2O2S
Molecular Weight282.29 g/mol
Exact Mass282.06
IUPAC Name1,1,1-trifluoro-3-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCCCSCc1noc(C(C)C(=O)C(F)(F)F)n1
InChIInChI=1S/C10H13F3N2O2S/c1-3-4-18-5-7-14-9(17-15-7)6(2)8(16)10(11,12)13/h6H,3-5H2,1-2H3
InChIKeyRKJMXQVVOQSHND-UHFFFAOYSA-N
XLogP2.95
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3-butyl-1,2,4-oxadiazol-5-yl)-1,1,1-trifluorobutan-2-one
CID 79411932
1,1,1-trifluoro-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 55230884
(1R)-3-methyl-1-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104904168
(1S)-2-methyl-1-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104900136
3-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one
CID 116732568
2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-3-one
CID 65138258
(1R)-3-methylsulfanyl-1-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104909461
N-propyl-3-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 65134533
ethyl 3-(propylsulfanylmethyl)-1,2,4-oxadiazole-5-carboxylate
CID 65129690
2-(3-propyl-1,2,4-oxadiazol-5-yl)propanoic acid
CID 119027578
2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]pentan-3-one
CID 79964177
phenyl-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 65129508

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The IUPAC name of 1,1,1-trifluoro-3-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one (CID 65134650) is 1,1,1-trifluoro-3-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-3-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The canonical SMILES for 1,1,1-trifluoro-3-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one is CCCSCc1noc(C(C)C(=O)C(F)(F)F)n1.
What is the InChIKey of 1,1,1-trifluoro-3-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The InChIKey is RKJMXQVVOQSHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O2S/c1-3-4-18-5-7-14-9(17-15-7)6(2)8(16)10(11,12)13/h6H,3-5H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-3-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
1,1,1-trifluoro-3-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one has a molecular weight of 282.29 g/mol, XLogP of 2.95, 6 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-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one is sourced from PubChem (CID 65134650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).