3-butyl-5-(1-phenylethylsulfonylmethyl)-1,2,4-oxadiazole

C15H20N2O3S — CID 78876855

IUPAC3-butyl-5-(1-phenylethylsulfonylmethyl)-1,2,4-oxadiazole
SMILESCCCCc1noc(CS(=O)(=O)C(C)c2ccccc2)n1
InChIInChI=1S/C15H20N2O3S/c1-3-4-10-14-16-15(20-17-14)11-21(18,19)12(2)13-8-6-5-7-9-13/h5-9,12H,3-4,10-11H2,1-2H3
InChIKeyJAGHNUSNJBPNHC-UHFFFAOYSA-N
MW308.40 g/mol
LogP3.09
Rot. Bonds7

About 3-butyl-5-(1-phenylethylsulfonylmethyl)-1,2,4-oxadiazole

3-butyl-5-(1-phenylethylsulfonylmethyl)-1,2,4-oxadiazole (PubChem CID 78876855) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 3-butyl-5-(1-phenylethylsulfonylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-butyl-5-(1-phenylethylsulfonylmethyl)-1,2,4-oxadiazole
PubChem CID78876855
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name3-butyl-5-(1-phenylethylsulfonylmethyl)-1,2,4-oxadiazole
SMILESCCCCc1noc(CS(=O)(=O)C(C)c2ccccc2)n1
InChIInChI=1S/C15H20N2O3S/c1-3-4-10-14-16-15(20-17-14)11-21(18,19)12(2)13-8-6-5-7-9-13/h5-9,12H,3-4,10-11H2,1-2H3
InChIKeyJAGHNUSNJBPNHC-UHFFFAOYSA-N
XLogP3.09
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-(1-phenylethylsulfonylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-butyl-5-(1-phenylethylsulfonylmethyl)-1,2,4-oxadiazole (CID 78876855) is 3-butyl-5-(1-phenylethylsulfonylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-butyl-5-(1-phenylethylsulfonylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-butyl-5-(1-phenylethylsulfonylmethyl)-1,2,4-oxadiazole is CCCCc1noc(CS(=O)(=O)C(C)c2ccccc2)n1.
What is the InChIKey of 3-butyl-5-(1-phenylethylsulfonylmethyl)-1,2,4-oxadiazole?
The InChIKey is JAGHNUSNJBPNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-3-4-10-14-16-15(20-17-14)11-21(18,19)12(2)13-8-6-5-7-9-13/h5-9,12H,3-4,10-11H2,1-2H3.
What are the key properties of 3-butyl-5-(1-phenylethylsulfonylmethyl)-1,2,4-oxadiazole?
3-butyl-5-(1-phenylethylsulfonylmethyl)-1,2,4-oxadiazole has a molecular weight of 308.40 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-(1-phenylethylsulfonylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 78876855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).