2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzoic acid

C14H16N2O3S — CID 65137805

IUPAC2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzoic acid
SMILESCC(C)CSCc1noc(-c2ccccc2C(=O)O)n1
InChIInChI=1S/C14H16N2O3S/c1-9(2)7-20-8-12-15-13(19-16-12)10-5-3-4-6-11(10)14(17)18/h3-6,9H,7-8H2,1-2H3,(H,17,18)
InChIKeyIGTZKZIHHMSMTL-UHFFFAOYSA-N
MW292.36 g/mol
LogP3.32
Rot. Bonds6

About 2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzoic acid

2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzoic acid (PubChem CID 65137805) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzoic acid
PubChem CID65137805
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzoic acid
SMILESCC(C)CSCc1noc(-c2ccccc2C(=O)O)n1
InChIInChI=1S/C14H16N2O3S/c1-9(2)7-20-8-12-15-13(19-16-12)10-5-3-4-6-11(10)14(17)18/h3-6,9H,7-8H2,1-2H3,(H,17,18)
InChIKeyIGTZKZIHHMSMTL-UHFFFAOYSA-N
XLogP3.32
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzoic acid?
The IUPAC name of 2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzoic acid (CID 65137805) is 2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzoic acid.
What is the SMILES notation for 2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzoic acid?
The canonical SMILES for 2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzoic acid is CC(C)CSCc1noc(-c2ccccc2C(=O)O)n1.
What is the InChIKey of 2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzoic acid?
The InChIKey is IGTZKZIHHMSMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-9(2)7-20-8-12-15-13(19-16-12)10-5-3-4-6-11(10)14(17)18/h3-6,9H,7-8H2,1-2H3,(H,17,18).
What are the key properties of 2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzoic acid?
2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzoic acid has a molecular weight of 292.36 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzoic acid is sourced from PubChem (CID 65137805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).