ethyl 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoate

C14H16N2O3S — CID 3046112

IUPACethyl 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoate
SMILESCCOC(=O)CCSCc1nc(-c2ccccc2)no1
InChIInChI=1S/C14H16N2O3S/c1-2-18-13(17)8-9-20-10-12-15-14(16-19-12)11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3
InChIKeyXCRFMVDCRHWOMH-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.92
Rot. Bonds7

About ethyl 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoate

ethyl 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoate (PubChem CID 3046112) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is ethyl 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoate
PubChem CID3046112
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Nameethyl 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoate
SMILESCCOC(=O)CCSCc1nc(-c2ccccc2)no1
InChIInChI=1S/C14H16N2O3S/c1-2-18-13(17)8-9-20-10-12-15-14(16-19-12)11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3
InChIKeyXCRFMVDCRHWOMH-UHFFFAOYSA-N
XLogP2.92
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Phenylmethyloxadiazole
CID 98806
3-Phenyl-5-(propan-2-yl)-1,2,4-oxadiazole
CID 12710734
3-(4-Methylphenyl)-5-(phenylsulfanylmethyl)-1,2,4-oxadiazole
CID 894206
3-(3-Methylphenyl)-5-(phenylsulfanylmethyl)-1,2,4-oxadiazole
CID 894807
5-{[(4-Methylphenyl)sulfanyl]methyl}-3-phenyl-1,2,4-oxadiazole
CID 974709
5-{1-[(4-Methylphenyl)thio]ethyl}-3-phenyl-1,2,4-oxadiazole
CID 2977853
Methyl 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoate
CID 44542467
Propanoic acid, 3-(((3-phenyl-1,2,4-oxadiazol-5-yl)methyl)thio)-
CID 3046113
Propanoic acid, 2-(((3-phenyl-1,2,4-oxadiazol-5-yl)methyl)thio)-, ethyl ester, (+-)-
CID 3046114
Propanoic acid, 2-(((3-phenyl-1,2,4-oxadiazol-5-yl)methyl)thio)-, (+-)-
CID 3046115
Propanoic acid, 2-(((3-phenyl-1,2,4-oxadiazol-5-yl)methyl)thio)-, 2-(dimethylamino)ethyl ester, monohydrochloride
CID 3046116
Glycine, N-(1-oxo-2-(((3-phenyl-1,2,4-oxadiazol-5-yl)methyl)thio)propyl)-, ethyl ester, (+-)-
CID 3046120

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoate?
The IUPAC name of ethyl 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoate (CID 3046112) is ethyl 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoate.
What is the SMILES notation for ethyl 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoate?
The canonical SMILES for ethyl 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoate is CCOC(=O)CCSCc1nc(-c2ccccc2)no1.
What is the InChIKey of ethyl 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoate?
The InChIKey is XCRFMVDCRHWOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-2-18-13(17)8-9-20-10-12-15-14(16-19-12)11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3.
What are the key properties of ethyl 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoate?
ethyl 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoate has a molecular weight of 292.36 g/mol, XLogP of 2.92, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoate is sourced from PubChem (CID 3046112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).