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

C11H10N2O3S — CID 8708398

IUPAC4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoic acid
SMILESCc1nnc(SCc2ccc(C(=O)O)cc2)o1
InChIInChI=1S/C11H10N2O3S/c1-7-12-13-11(16-7)17-6-8-2-4-9(5-3-8)10(14)15/h2-5H,6H2,1H3,(H,14,15)
InChIKeyYIRNLPVEIBUCDT-UHFFFAOYSA-N
MW250.28 g/mol
LogP2.37
Rot. Bonds4

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

4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoic acid (PubChem CID 8708398) has the molecular formula C11H10N2O3S and a molecular weight of 250.28 g/mol. Its IUPAC name is 4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoic acid
PubChem CID8708398
Molecular FormulaC11H10N2O3S
Molecular Weight250.28 g/mol
Exact Mass250.04
IUPAC Name4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoic acid
SMILESCc1nnc(SCc2ccc(C(=O)O)cc2)o1
InChIInChI=1S/C11H10N2O3S/c1-7-12-13-11(16-7)17-6-8-2-4-9(5-3-8)10(14)15/h2-5H,6H2,1H3,(H,14,15)
InChIKeyYIRNLPVEIBUCDT-UHFFFAOYSA-N
XLogP2.37
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoic acid
CID 28564122
2-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 2937782
2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoic acid
CID 5001838
3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate
CID 6986410
2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-methylphenyl)ethanone
CID 3993034
4-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate
CID 8708400
methyl 2-fluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate
CID 103749395
4-[[5-[(4-carboxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoic acid
CID 4694138
1-(4-chlorophenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 3874267
1-[4-methoxy-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]ethanone
CID 55021251
5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]thiophene-2-carbohydrazide
CID 63580407
4-fluoro-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzohydrazide
CID 107459054

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoic acid (CID 8708398) is 4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoic acid is Cc1nnc(SCc2ccc(C(=O)O)cc2)o1.
What is the InChIKey of 4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoic acid?
The InChIKey is YIRNLPVEIBUCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3S/c1-7-12-13-11(16-7)17-6-8-2-4-9(5-3-8)10(14)15/h2-5H,6H2,1H3,(H,14,15).
What are the key properties of 4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoic acid?
4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoic acid has a molecular weight of 250.28 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 8708398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).