4-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile

C8H11N3O3S — CID 106524629

IUPAC4-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile
SMILESCS(=O)(=O)Cc1noc(CCCC#N)n1
InChIInChI=1S/C8H11N3O3S/c1-15(12,13)6-7-10-8(14-11-7)4-2-3-5-9/h2-4,6H2,1H3
InChIKeyCCTYWISKEYWJPF-UHFFFAOYSA-N
MW229.26 g/mol
LogP0.46
Rot. Bonds5

About 4-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile

4-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile (PubChem CID 106524629) has the molecular formula C8H11N3O3S and a molecular weight of 229.26 g/mol. Its IUPAC name is 4-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile.

Molecular Properties

Compound Name4-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile
PubChem CID106524629
Molecular FormulaC8H11N3O3S
Molecular Weight229.26 g/mol
Exact Mass229.05
IUPAC Name4-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile
SMILESCS(=O)(=O)Cc1noc(CCCC#N)n1
InChIInChI=1S/C8H11N3O3S/c1-15(12,13)6-7-10-8(14-11-7)4-2-3-5-9/h2-4,6H2,1H3
InChIKeyCCTYWISKEYWJPF-UHFFFAOYSA-N
XLogP0.46
TPSA96.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(3-ethyl-1,2,4-oxadiazol-5-yl)butanenitrile
CID 106523822
4-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106524226
4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106525870
2-methyl-4-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 62472533
4-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106525720
2-methyl-1-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 64670875
2-methyl-N-[[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
CID 63065067
4-(5-methyl-1,2,4-oxadiazol-3-yl)butanenitrile
CID 83872495
3-(methylsulfonylmethyl)-5-(2-piperidin-4-ylethyl)-1,2,4-oxadiazole
CID 62475251
3-methyl-4-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 62943721
4-[3-[ethyl(methyl)amino]-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106527426
2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanol
CID 63349793

Frequently Asked Questions

What is the IUPAC name of 4-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile?
The IUPAC name of 4-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile (CID 106524629) is 4-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile.
What is the SMILES notation for 4-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile?
The canonical SMILES for 4-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile is CS(=O)(=O)Cc1noc(CCCC#N)n1.
What is the InChIKey of 4-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile?
The InChIKey is CCTYWISKEYWJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O3S/c1-15(12,13)6-7-10-8(14-11-7)4-2-3-5-9/h2-4,6H2,1H3.
What are the key properties of 4-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile?
4-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile has a molecular weight of 229.26 g/mol, XLogP of 0.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile is sourced from PubChem (CID 106524629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).