2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid

C11H10N2O3S — CID 21403822

IUPAC2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
SMILESCc1ccc(-c2noc(SCC(=O)O)n2)cc1
InChIInChI=1S/C11H10N2O3S/c1-7-2-4-8(5-3-7)10-12-11(16-13-10)17-6-9(14)15/h2-5H,6H2,1H3,(H,14,15)
InChIKeyAADYVVHIAYNJJX-UHFFFAOYSA-N
MW250.28 g/mol
LogP2.22
Rot. Bonds4

About 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid

2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid (PubChem CID 21403822) has the molecular formula C11H10N2O3S and a molecular weight of 250.28 g/mol. Its IUPAC name is 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
PubChem CID21403822
Molecular FormulaC11H10N2O3S
Molecular Weight250.28 g/mol
Exact Mass250.04
IUPAC Name2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
SMILESCc1ccc(-c2noc(SCC(=O)O)n2)cc1
InChIInChI=1S/C11H10N2O3S/c1-7-2-4-8(5-3-7)10-12-11(16-13-10)17-6-9(14)15/h2-5H,6H2,1H3,(H,14,15)
InChIKeyAADYVVHIAYNJJX-UHFFFAOYSA-N
XLogP2.22
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 ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid (CID 21403822) is 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid is Cc1ccc(-c2noc(SCC(=O)O)n2)cc1.
What is the InChIKey of 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid?
The InChIKey is AADYVVHIAYNJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3S/c1-7-2-4-8(5-3-7)10-12-11(16-13-10)17-6-9(14)15/h2-5H,6H2,1H3,(H,14,15).
What are the key properties of 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid?
2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid has a molecular weight of 250.28 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid is sourced from PubChem (CID 21403822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).