1-phenyl-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethanone

C14H16N2O2S — CID 65133896

IUPAC1-phenyl-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethanone
SMILESCC(C)SCc1noc(CC(=O)c2ccccc2)n1
InChIInChI=1S/C14H16N2O2S/c1-10(2)19-9-13-15-14(18-16-13)8-12(17)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKeyAJVANUDKYXJQTN-UHFFFAOYSA-N
MW276.36 g/mol
LogP3.14
Rot. Bonds6

About 1-phenyl-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethanone

1-phenyl-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethanone (PubChem CID 65133896) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 1-phenyl-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-phenyl-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethanone
PubChem CID65133896
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name1-phenyl-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethanone
SMILESCC(C)SCc1noc(CC(=O)c2ccccc2)n1
InChIInChI=1S/C14H16N2O2S/c1-10(2)19-9-13-15-14(18-16-13)8-12(17)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKeyAJVANUDKYXJQTN-UHFFFAOYSA-N
XLogP3.14
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 65134331
2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-1-phenylethanone
CID 79089394
1-phenyl-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]ethanone
CID 103476745
3-[[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 65133331
1,1-difluoro-3-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 65133379
5-[chloro(phenyl)methyl]-3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 65134538
2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanone
CID 63345476
5-(3-chloropropyl)-3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 65134539
1-methoxy-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 65143742
3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]butanoic acid
CID 66138702
3-[[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline
CID 65134780
1-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one
CID 66154503

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethanone?
The IUPAC name of 1-phenyl-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethanone (CID 65133896) is 1-phenyl-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethanone.
What is the SMILES notation for 1-phenyl-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethanone?
The canonical SMILES for 1-phenyl-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethanone is CC(C)SCc1noc(CC(=O)c2ccccc2)n1.
What is the InChIKey of 1-phenyl-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethanone?
The InChIKey is AJVANUDKYXJQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-10(2)19-9-13-15-14(18-16-13)8-12(17)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3.
What are the key properties of 1-phenyl-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethanone?
1-phenyl-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethanone has a molecular weight of 276.36 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethanone is sourced from PubChem (CID 65133896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).