2-methyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid

C8H12N2O3S — CID 81230205

IUPAC2-methyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid
SMILESCc1nc(CSC(C)(C)C(=O)O)no1
InChIInChI=1S/C8H12N2O3S/c1-5-9-6(10-13-5)4-14-8(2,3)7(11)12/h4H2,1-3H3,(H,11,12)
InChIKeyZBWNMXGGRNRPAZ-UHFFFAOYSA-N
MW216.26 g/mol
LogP1.47
Rot. Bonds4

About 2-methyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid

2-methyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid (PubChem CID 81230205) has the molecular formula C8H12N2O3S and a molecular weight of 216.26 g/mol. Its IUPAC name is 2-methyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid
PubChem CID81230205
Molecular FormulaC8H12N2O3S
Molecular Weight216.26 g/mol
Exact Mass216.06
IUPAC Name2-methyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid
SMILESCc1nc(CSC(C)(C)C(=O)O)no1
InChIInChI=1S/C8H12N2O3S/c1-5-9-6(10-13-5)4-14-8(2,3)7(11)12/h4H2,1-3H3,(H,11,12)
InChIKeyZBWNMXGGRNRPAZ-UHFFFAOYSA-N
XLogP1.47
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid?
The IUPAC name of 2-methyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid (CID 81230205) is 2-methyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid?
The canonical SMILES for 2-methyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid is Cc1nc(CSC(C)(C)C(=O)O)no1.
What is the InChIKey of 2-methyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid?
The InChIKey is ZBWNMXGGRNRPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3S/c1-5-9-6(10-13-5)4-14-8(2,3)7(11)12/h4H2,1-3H3,(H,11,12).
What are the key properties of 2-methyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid?
2-methyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid has a molecular weight of 216.26 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 81230205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).