ethyl 2-methyl-2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propanoate

C12H20N2O3S — CID 79472140

IUPACethyl 2-methyl-2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESCCCSCc1noc(C(C)(C)C(=O)OCC)n1
InChIInChI=1S/C12H20N2O3S/c1-5-7-18-8-9-13-10(17-14-9)12(3,4)11(15)16-6-2/h5-8H2,1-4H3
InChIKeyJTMHQZYMSBHLRN-UHFFFAOYSA-N
MW272.37 g/mol
LogP2.55
Rot. Bonds7

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

ethyl 2-methyl-2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propanoate (PubChem CID 79472140) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is ethyl 2-methyl-2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propanoate
PubChem CID79472140
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Nameethyl 2-methyl-2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESCCCSCc1noc(C(C)(C)C(=O)OCC)n1
InChIInChI=1S/C12H20N2O3S/c1-5-7-18-8-9-13-10(17-14-9)12(3,4)11(15)16-6-2/h5-8H2,1-4H3
InChIKeyJTMHQZYMSBHLRN-UHFFFAOYSA-N
XLogP2.55
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 52.55
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propanoate?
The IUPAC name of ethyl 2-methyl-2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propanoate (CID 79472140) is ethyl 2-methyl-2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propanoate.
What is the SMILES notation for ethyl 2-methyl-2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propanoate?
The canonical SMILES for ethyl 2-methyl-2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propanoate is CCCSCc1noc(C(C)(C)C(=O)OCC)n1.
What is the InChIKey of ethyl 2-methyl-2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propanoate?
The InChIKey is JTMHQZYMSBHLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-5-7-18-8-9-13-10(17-14-9)12(3,4)11(15)16-6-2/h5-8H2,1-4H3.
What are the key properties of ethyl 2-methyl-2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propanoate?
ethyl 2-methyl-2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propanoate has a molecular weight of 272.37 g/mol, XLogP of 2.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propanoate is sourced from PubChem (CID 79472140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).