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

C12H12N2O3S — CID 81444361

IUPAC2-[5-(2-methylsulfanylethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
SMILESCSCCc1nnc(-c2ccccc2C(=O)O)o1
InChIInChI=1S/C12H12N2O3S/c1-18-7-6-10-13-14-11(17-10)8-4-2-3-5-9(8)12(15)16/h2-5H,6-7H2,1H3,(H,15,16)
InChIKeyUDMNLPRLHCQYOF-UHFFFAOYSA-N
MW264.31 g/mol
LogP2.34
Rot. Bonds5

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

2-[5-(2-methylsulfanylethyl)-1,3,4-oxadiazol-2-yl]benzoic acid (PubChem CID 81444361) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 2-[5-(2-methylsulfanylethyl)-1,3,4-oxadiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-(2-methylsulfanylethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
PubChem CID81444361
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name2-[5-(2-methylsulfanylethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
SMILESCSCCc1nnc(-c2ccccc2C(=O)O)o1
InChIInChI=1S/C12H12N2O3S/c1-18-7-6-10-13-14-11(17-10)8-4-2-3-5-9(8)12(15)16/h2-5H,6-7H2,1H3,(H,15,16)
InChIKeyUDMNLPRLHCQYOF-UHFFFAOYSA-N
XLogP2.34
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-heptyl-1,3,4-oxadiazol-2-yl)benzoic acid
CID 81436105
2-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 81445091
2-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 21108620
5-(2-methylsulfanylethyl)-1,3,4-oxadiazole-2-carboxylic acid
CID 112619621
2-(5-bromo-1,3,4-oxadiazol-2-yl)benzoic acid
CID 83681456
2-[5-(thiophen-3-ylmethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 81444070
2-(2-methylsulfanylethyl)benzoic acid
CID 115020749
2-(5-heptan-4-yl-1,3,4-oxadiazol-2-yl)benzoic acid
CID 82990594
[2-(5-propyl-1,3,4-oxadiazol-2-yl)phenyl]boronic acid
CID 58343827
2-[5-(1-methylcyclopentyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 81444364
3-[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]propanoic acid
CID 39362077
1-[2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methylamino]phenyl]ethanone
CID 99633329

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-methylsulfanylethyl)-1,3,4-oxadiazol-2-yl]benzoic acid?
The IUPAC name of 2-[5-(2-methylsulfanylethyl)-1,3,4-oxadiazol-2-yl]benzoic acid (CID 81444361) is 2-[5-(2-methylsulfanylethyl)-1,3,4-oxadiazol-2-yl]benzoic acid.
What is the SMILES notation for 2-[5-(2-methylsulfanylethyl)-1,3,4-oxadiazol-2-yl]benzoic acid?
The canonical SMILES for 2-[5-(2-methylsulfanylethyl)-1,3,4-oxadiazol-2-yl]benzoic acid is CSCCc1nnc(-c2ccccc2C(=O)O)o1.
What is the InChIKey of 2-[5-(2-methylsulfanylethyl)-1,3,4-oxadiazol-2-yl]benzoic acid?
The InChIKey is UDMNLPRLHCQYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-18-7-6-10-13-14-11(17-10)8-4-2-3-5-9(8)12(15)16/h2-5H,6-7H2,1H3,(H,15,16).
What are the key properties of 2-[5-(2-methylsulfanylethyl)-1,3,4-oxadiazol-2-yl]benzoic acid?
2-[5-(2-methylsulfanylethyl)-1,3,4-oxadiazol-2-yl]benzoic acid has a molecular weight of 264.31 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-methylsulfanylethyl)-1,3,4-oxadiazol-2-yl]benzoic acid is sourced from PubChem (CID 81444361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).