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

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Related Compounds

2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 63891488
2-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid
CID 43245176
2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanol
CID 65137037
2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]benzoic acid
CID 103146507
2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoic acid
CID 29078211
1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propan-2-amine
CID 66219467
3-methyl-2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65138437
2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]benzoic acid
CID 62799486
2-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]benzoic acid
CID 62797202
1-methyl-4-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyrazol-5-amine
CID 65138161
2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 2480918
3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]butanoic acid
CID 66138702

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).