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

C13H14N2O3S — CID 113427915

IUPAC2-[[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
SMILESCc1ccc(Cc2noc(CSCC(=O)O)n2)cc1
InChIInChI=1S/C13H14N2O3S/c1-9-2-4-10(5-3-9)6-11-14-12(18-15-11)7-19-8-13(16)17/h2-5H,6-8H2,1H3,(H,16,17)
InChIKeyNASTXHRCQGHLNC-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.29
Rot. Bonds6

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

2-[[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid (PubChem CID 113427915) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 2-[[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
PubChem CID113427915
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name2-[[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
SMILESCc1ccc(Cc2noc(CSCC(=O)O)n2)cc1
InChIInChI=1S/C13H14N2O3S/c1-9-2-4-10(5-3-9)6-11-14-12(18-15-11)7-19-8-13(16)17/h2-5H,6-8H2,1H3,(H,16,17)
InChIKeyNASTXHRCQGHLNC-UHFFFAOYSA-N
XLogP2.29
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
CID 104570809
3-[(4-bromophenyl)methyl]-5-[(4-methylphenyl)methyl]-1,2,4-oxadiazole
CID 56648292
2-[[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
CID 104570848
3-[(4-fluorophenyl)methyl]-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanylmethyl]-1,2,4-oxadiazole
CID 71926182
2-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 62330251
3-benzyl-5-[(2-methylphenyl)methylsulfanylmethyl]-1,2,4-oxadiazole
CID 78874035
N-methyl-2-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 55061768
2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 62330601
3-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]propanoic acid
CID 115079130
2-[5-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]acetic acid
CID 115079127
ethyl 3-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxylate
CID 63358352
2-[[3-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
CID 104570751

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid (CID 113427915) is 2-[[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid is Cc1ccc(Cc2noc(CSCC(=O)O)n2)cc1.
What is the InChIKey of 2-[[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid?
The InChIKey is NASTXHRCQGHLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-9-2-4-10(5-3-9)6-11-14-12(18-15-11)7-19-8-13(16)17/h2-5H,6-8H2,1H3,(H,16,17).
What are the key properties of 2-[[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid?
2-[[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid has a molecular weight of 278.33 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid is sourced from PubChem (CID 113427915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).