2-methyl-5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazole

C7H12N2O3S — CID 130629029

IUPAC2-methyl-5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazole
SMILESCc1nnc(C(C)(C)S(C)(=O)=O)o1
InChIInChI=1S/C7H12N2O3S/c1-5-8-9-6(12-5)7(2,3)13(4,10)11/h1-4H3
InChIKeyYPXGOAXELKHAID-UHFFFAOYSA-N
MW204.25 g/mol
LogP0.66
Rot. Bonds2

About 2-methyl-5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazole

2-methyl-5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazole (PubChem CID 130629029) has the molecular formula C7H12N2O3S and a molecular weight of 204.25 g/mol. Its IUPAC name is 2-methyl-5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-methyl-5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazole
PubChem CID130629029
Molecular FormulaC7H12N2O3S
Molecular Weight204.25 g/mol
Exact Mass204.06
IUPAC Name2-methyl-5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazole
SMILESCc1nnc(C(C)(C)S(C)(=O)=O)o1
InChIInChI=1S/C7H12N2O3S/c1-5-8-9-6(12-5)7(2,3)13(4,10)11/h1-4H3
InChIKeyYPXGOAXELKHAID-UHFFFAOYSA-N
XLogP0.66
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-methyl-5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazole (CID 130629029) is 2-methyl-5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-methyl-5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-methyl-5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazole is Cc1nnc(C(C)(C)S(C)(=O)=O)o1.
What is the InChIKey of 2-methyl-5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazole?
The InChIKey is YPXGOAXELKHAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O3S/c1-5-8-9-6(12-5)7(2,3)13(4,10)11/h1-4H3.
What are the key properties of 2-methyl-5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazole?
2-methyl-5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazole has a molecular weight of 204.25 g/mol, XLogP of 0.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 130629029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).