2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-one

C14H14N2O2S — CID 106849924

IUPAC2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-one
SMILESCSc1ccc(-c2noc(C3CCCC3=O)n2)cc1
InChIInChI=1S/C14H14N2O2S/c1-19-10-7-5-9(6-8-10)13-15-14(18-16-13)11-3-2-4-12(11)17/h5-8,11H,2-4H2,1H3
InChIKeyRWMXOGKNGWRDFV-UHFFFAOYSA-N
MW274.35 g/mol
LogP3.30
Rot. Bonds3

About 2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-one

2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-one (PubChem CID 106849924) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is 2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-one.

Molecular Properties

Compound Name2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-one
PubChem CID106849924
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC Name2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-one
SMILESCSc1ccc(-c2noc(C3CCCC3=O)n2)cc1
InChIInChI=1S/C14H14N2O2S/c1-19-10-7-5-9(6-8-10)13-15-14(18-16-13)11-3-2-4-12(11)17/h5-8,11H,2-4H2,1H3
InChIKeyRWMXOGKNGWRDFV-UHFFFAOYSA-N
XLogP3.30
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-one
CID 63344321
2-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-one
CID 114331171
2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-ol
CID 106849964
2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
CID 63346364
5-(3-methylpiperidin-2-yl)-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole
CID 107071090
2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-one
CID 63344313
2-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
CID 63344285
2-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
CID 104790947
2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 63344671
2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)cyclopentan-1-one
CID 63949890
2-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 66064165
2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
CID 63344549

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-one?
The IUPAC name of 2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-one (CID 106849924) is 2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-one.
What is the SMILES notation for 2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-one?
The canonical SMILES for 2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-one is CSc1ccc(-c2noc(C3CCCC3=O)n2)cc1.
What is the InChIKey of 2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-one?
The InChIKey is RWMXOGKNGWRDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c1-19-10-7-5-9(6-8-10)13-15-14(18-16-13)11-3-2-4-12(11)17/h5-8,11H,2-4H2,1H3.
What are the key properties of 2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-one?
2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-one has a molecular weight of 274.35 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-one is sourced from PubChem (CID 106849924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).