2,2-dimethyl-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid

C10H14N2O5S — CID 64836910

IUPAC2,2-dimethyl-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1c1nc(CS(C)(=O)=O)no1
InChIInChI=1S/C10H14N2O5S/c1-10(2)6(7(10)9(13)14)8-11-5(12-17-8)4-18(3,15)16/h6-7H,4H2,1-3H3,(H,13,14)
InChIKeyPAZHIKOHZHBINI-UHFFFAOYSA-N
MW274.30 g/mol
LogP0.44
Rot. Bonds4

About 2,2-dimethyl-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid

2,2-dimethyl-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 64836910) has the molecular formula C10H14N2O5S and a molecular weight of 274.30 g/mol. Its IUPAC name is 2,2-dimethyl-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
PubChem CID64836910
Molecular FormulaC10H14N2O5S
Molecular Weight274.30 g/mol
Exact Mass274.06
IUPAC Name2,2-dimethyl-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1c1nc(CS(C)(=O)=O)no1
InChIInChI=1S/C10H14N2O5S/c1-10(2)6(7(10)9(13)14)8-11-5(12-17-8)4-18(3,15)16/h6-7H,4H2,1-3H3,(H,13,14)
InChIKeyPAZHIKOHZHBINI-UHFFFAOYSA-N
XLogP0.44
TPSA110.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2,2-dimethyl-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid (CID 64836910) is 2,2-dimethyl-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid is CC1(C)C(C(=O)O)C1c1nc(CS(C)(=O)=O)no1.
What is the InChIKey of 2,2-dimethyl-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid?
The InChIKey is PAZHIKOHZHBINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O5S/c1-10(2)6(7(10)9(13)14)8-11-5(12-17-8)4-18(3,15)16/h6-7H,4H2,1-3H3,(H,13,14).
What are the key properties of 2,2-dimethyl-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid?
2,2-dimethyl-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 274.30 g/mol, XLogP of 0.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 64836910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).