2-cyclopropyl-5-[(3-methylsulfonylphenoxy)methyl]-1,3,4-oxadiazole

C13H14N2O4S — CID 47394408

IUPAC2-cyclopropyl-5-[(3-methylsulfonylphenoxy)methyl]-1,3,4-oxadiazole
SMILESCS(=O)(=O)c1cccc(OCc2nnc(C3CC3)o2)c1
InChIInChI=1S/C13H14N2O4S/c1-20(16,17)11-4-2-3-10(7-11)18-8-12-14-15-13(19-12)9-5-6-9/h2-4,7,9H,5-6,8H2,1H3
InChIKeyOQNCZJFQJBNMND-UHFFFAOYSA-N
MW294.33 g/mol
LogP1.93
Rot. Bonds5

About 2-cyclopropyl-5-[(3-methylsulfonylphenoxy)methyl]-1,3,4-oxadiazole

2-cyclopropyl-5-[(3-methylsulfonylphenoxy)methyl]-1,3,4-oxadiazole (PubChem CID 47394408) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 2-cyclopropyl-5-[(3-methylsulfonylphenoxy)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-cyclopropyl-5-[(3-methylsulfonylphenoxy)methyl]-1,3,4-oxadiazole
PubChem CID47394408
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name2-cyclopropyl-5-[(3-methylsulfonylphenoxy)methyl]-1,3,4-oxadiazole
SMILESCS(=O)(=O)c1cccc(OCc2nnc(C3CC3)o2)c1
InChIInChI=1S/C13H14N2O4S/c1-20(16,17)11-4-2-3-10(7-11)18-8-12-14-15-13(19-12)9-5-6-9/h2-4,7,9H,5-6,8H2,1H3
InChIKeyOQNCZJFQJBNMND-UHFFFAOYSA-N
XLogP1.93
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-5-[(3-methylsulfonylphenoxy)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-cyclopropyl-5-[(3-methylsulfonylphenoxy)methyl]-1,3,4-oxadiazole (CID 47394408) is 2-cyclopropyl-5-[(3-methylsulfonylphenoxy)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-cyclopropyl-5-[(3-methylsulfonylphenoxy)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-cyclopropyl-5-[(3-methylsulfonylphenoxy)methyl]-1,3,4-oxadiazole is CS(=O)(=O)c1cccc(OCc2nnc(C3CC3)o2)c1.
What is the InChIKey of 2-cyclopropyl-5-[(3-methylsulfonylphenoxy)methyl]-1,3,4-oxadiazole?
The InChIKey is OQNCZJFQJBNMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c1-20(16,17)11-4-2-3-10(7-11)18-8-12-14-15-13(19-12)9-5-6-9/h2-4,7,9H,5-6,8H2,1H3.
What are the key properties of 2-cyclopropyl-5-[(3-methylsulfonylphenoxy)methyl]-1,3,4-oxadiazole?
2-cyclopropyl-5-[(3-methylsulfonylphenoxy)methyl]-1,3,4-oxadiazole has a molecular weight of 294.33 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-5-[(3-methylsulfonylphenoxy)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 47394408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).