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

C13H14N2O3S — CID 43169532

IUPAC3-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid
SMILESCc1cccc(-c2nc(CSCCC(=O)O)no2)c1
InChIInChI=1S/C13H14N2O3S/c1-9-3-2-4-10(7-9)13-14-11(15-18-13)8-19-6-5-12(16)17/h2-4,7H,5-6,8H2,1H3,(H,16,17)
InChIKeyDECRAGRWWXEUKS-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.75
Rot. Bonds6

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

3-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid (PubChem CID 43169532) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 3-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid
PubChem CID43169532
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name3-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid
SMILESCc1cccc(-c2nc(CSCCC(=O)O)no2)c1
InChIInChI=1S/C13H14N2O3S/c1-9-3-2-4-10(7-9)13-14-11(15-18-13)8-19-6-5-12(16)17/h2-4,7H,5-6,8H2,1H3,(H,16,17)
InChIKeyDECRAGRWWXEUKS-UHFFFAOYSA-N
XLogP2.75
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 ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylamino]propanoic acid
CID 43466307
(2S)-2-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]propanoic acid
CID 104875900
2-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propan-1-amine
CID 66219600
N-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-phenylacetamide
CID 50755617
5-(3-methylphenyl)-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 10248145
3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid
CID 43352518
2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]ethanamine
CID 43249503
N-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]cyclopropanecarboxamide
CID 50755860
N-[2-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]aniline
CID 1133730
4-fluoro-N-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]benzamide
CID 50755693
3-[(1-methylimidazol-2-yl)sulfanylmethyl]-5-(3-methylphenyl)-1,2,4-oxadiazole
CID 39528699
5-(3-methylphenyl)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 39528755

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid?
The IUPAC name of 3-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid (CID 43169532) is 3-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid is Cc1cccc(-c2nc(CSCCC(=O)O)no2)c1.
What is the InChIKey of 3-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid?
The InChIKey is DECRAGRWWXEUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-9-3-2-4-10(7-9)13-14-11(15-18-13)8-19-6-5-12(16)17/h2-4,7H,5-6,8H2,1H3,(H,16,17).
What are the key properties of 3-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid?
3-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid has a molecular weight of 278.33 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 43169532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).