ethyl 2-[5-(benzylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]acetate

C14H16N2O3S — CID 141463340

IUPACethyl 2-[5-(benzylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]acetate
SMILESCCOC(=O)Cc1nnc(CSCc2ccccc2)o1
InChIInChI=1S/C14H16N2O3S/c1-2-18-14(17)8-12-15-16-13(19-12)10-20-9-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3
InChIKeyWDKCGRFUMVAVFN-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.61
Rot. Bonds7

About ethyl 2-[5-(benzylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]acetate

ethyl 2-[5-(benzylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]acetate (PubChem CID 141463340) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is ethyl 2-[5-(benzylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(benzylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]acetate
PubChem CID141463340
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Nameethyl 2-[5-(benzylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]acetate
SMILESCCOC(=O)Cc1nnc(CSCc2ccccc2)o1
InChIInChI=1S/C14H16N2O3S/c1-2-18-14(17)8-12-15-16-13(19-12)10-20-9-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3
InChIKeyWDKCGRFUMVAVFN-UHFFFAOYSA-N
XLogP2.61
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 ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(5-benzyl-1,3,4-oxadiazol-2-yl)acetate
CID 164897034
ethyl 2-phenylacetate
CID 7590
ethyl 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate
CID 53265037
ethyl 2-phenylacetate;hydrate
CID 141257001
acetic acid;benzylsulfanylmethylbenzene;guanidine
CID 174558174
ethyl 5-(2-phenylethyl)-1,3,4-oxadiazole-2-carboxylate
CID 16767504
[4-(benzylsulfanylmethyl)phenyl] propanoate
CID 150328097
ethyl 2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)acetate
CID 58747624
ethyl 2-(4,5-diphenyl-1,3-oxazol-2-yl)acetate
CID 14971801
ethyl 2-(2-oxo-2-phenylmethoxyethyl)sulfanylacetate
CID 4101849
ethyl 2-(1,3,4-oxadiazol-2-yl)acetate
CID 55212087
ethyl 2-[5-[(2S)-1-(4-bromophenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]acetate
CID 161350099

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(benzylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]acetate?
The IUPAC name of ethyl 2-[5-(benzylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]acetate (CID 141463340) is ethyl 2-[5-(benzylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[5-(benzylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]acetate?
The canonical SMILES for ethyl 2-[5-(benzylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]acetate is CCOC(=O)Cc1nnc(CSCc2ccccc2)o1.
What is the InChIKey of ethyl 2-[5-(benzylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]acetate?
The InChIKey is WDKCGRFUMVAVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-2-18-14(17)8-12-15-16-13(19-12)10-20-9-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3.
What are the key properties of ethyl 2-[5-(benzylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]acetate?
ethyl 2-[5-(benzylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]acetate has a molecular weight of 292.36 g/mol, XLogP of 2.61, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(benzylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]acetate is sourced from PubChem (CID 141463340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).