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

C8H15N3O3S — CID 63352639

IUPAC3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCC(N)C(C)c1nc(CS(C)(=O)=O)no1
InChIInChI=1S/C8H15N3O3S/c1-5(6(2)9)8-10-7(11-14-8)4-15(3,12)13/h5-6H,4,9H2,1-3H3
InChIKeyBJUMXUZZIBHZDP-UHFFFAOYSA-N
MW233.29 g/mol
LogP0.06
Rot. Bonds4

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

3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine (PubChem CID 63352639) has the molecular formula C8H15N3O3S and a molecular weight of 233.29 g/mol. Its IUPAC name is 3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine.

Molecular Properties

Compound Name3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
PubChem CID63352639
Molecular FormulaC8H15N3O3S
Molecular Weight233.29 g/mol
Exact Mass233.08
IUPAC Name3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCC(N)C(C)c1nc(CS(C)(=O)=O)no1
InChIInChI=1S/C8H15N3O3S/c1-5(6(2)9)8-10-7(11-14-8)4-15(3,12)13/h5-6H,4,9H2,1-3H3
InChIKeyBJUMXUZZIBHZDP-UHFFFAOYSA-N
XLogP0.06
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-amino-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 94451312
1-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 62472893
4-methyl-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 55202198
N-methyl-1-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 62473448
1,1,1-trifluoro-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 55230884
ethyl 4-methyl-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]pentanoate
CID 79475476
4-[(2S)-2-amino-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]phenol
CID 104905697
3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-N-propylpentan-2-amine
CID 63350067
4-methyl-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-N-propylpentan-2-amine
CID 63350508
1-[5-(1-methylsulfonylethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 104521895
[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-phenylmethanol
CID 63844903
3-ethyl-5-(1-methylsulfonylethyl)-1,2,4-oxadiazole
CID 131201821

Frequently Asked Questions

What is the IUPAC name of 3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The IUPAC name of 3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine (CID 63352639) is 3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine.
What is the SMILES notation for 3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The canonical SMILES for 3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine is CC(N)C(C)c1nc(CS(C)(=O)=O)no1.
What is the InChIKey of 3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The InChIKey is BJUMXUZZIBHZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O3S/c1-5(6(2)9)8-10-7(11-14-8)4-15(3,12)13/h5-6H,4,9H2,1-3H3.
What are the key properties of 3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine has a molecular weight of 233.29 g/mol, XLogP of 0.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine is sourced from PubChem (CID 63352639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).