ethyl 5-(2-methylsulfanylethyl)-1,3,4-oxadiazole-2-carboxylate

C8H12N2O3S — CID 112619358

IUPACethyl 5-(2-methylsulfanylethyl)-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(CCSC)o1
InChIInChI=1S/C8H12N2O3S/c1-3-12-8(11)7-10-9-6(13-7)4-5-14-2/h3-5H2,1-2H3
InChIKeyIHSMEQQQYBMPKX-UHFFFAOYSA-N
MW216.26 g/mol
LogP1.15
Rot. Bonds5

About ethyl 5-(2-methylsulfanylethyl)-1,3,4-oxadiazole-2-carboxylate

ethyl 5-(2-methylsulfanylethyl)-1,3,4-oxadiazole-2-carboxylate (PubChem CID 112619358) has the molecular formula C8H12N2O3S and a molecular weight of 216.26 g/mol. Its IUPAC name is ethyl 5-(2-methylsulfanylethyl)-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-methylsulfanylethyl)-1,3,4-oxadiazole-2-carboxylate
PubChem CID112619358
Molecular FormulaC8H12N2O3S
Molecular Weight216.26 g/mol
Exact Mass216.06
IUPAC Nameethyl 5-(2-methylsulfanylethyl)-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(CCSC)o1
InChIInChI=1S/C8H12N2O3S/c1-3-12-8(11)7-10-9-6(13-7)4-5-14-2/h3-5H2,1-2H3
InChIKeyIHSMEQQQYBMPKX-UHFFFAOYSA-N
XLogP1.15
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-(hydroxymethyl)-1,3,4-oxadiazole-2-carboxylate
CID 131969481
ethyl 5-undecyl-1,3,4-oxadiazole-2-carboxylate
CID 115960778
ethyl 5-octyl-1,3,4-oxadiazole-2-carboxylate
CID 112619344
ethyl 5-(2-phenylethyl)-1,3,4-oxadiazole-2-carboxylate
CID 16767504
ethyl 5-[2-(chloroamino)ethyl]-1,3,4-oxadiazole-2-carboxylate
CID 118374926
ethyl 5-(aminomethyl)-1,3,4-oxadiazole-2-carboxylate;2,2,2-trifluoroacetic acid
CID 46856489
ethyl 5-[(2,6-difluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxylate
CID 112619256
ethyl 5-(cyclohexylmethyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619354
ethyl 1,3,4-oxadiazole-2-carboxylate
CID 54358788
ethyl 5-[(3-bromophenyl)methyl]-1,3,4-oxadiazole-2-carboxylate
CID 112619281
methyl 5-undecyl-1,3,4-oxadiazole-2-carboxylate
CID 115960722
ethyl 5-(3-phenylpropylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
CID 116699772

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-methylsulfanylethyl)-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of ethyl 5-(2-methylsulfanylethyl)-1,3,4-oxadiazole-2-carboxylate (CID 112619358) is ethyl 5-(2-methylsulfanylethyl)-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-(2-methylsulfanylethyl)-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-(2-methylsulfanylethyl)-1,3,4-oxadiazole-2-carboxylate is CCOC(=O)c1nnc(CCSC)o1.
What is the InChIKey of ethyl 5-(2-methylsulfanylethyl)-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is IHSMEQQQYBMPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3S/c1-3-12-8(11)7-10-9-6(13-7)4-5-14-2/h3-5H2,1-2H3.
What are the key properties of ethyl 5-(2-methylsulfanylethyl)-1,3,4-oxadiazole-2-carboxylate?
ethyl 5-(2-methylsulfanylethyl)-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 216.26 g/mol, XLogP of 1.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-methylsulfanylethyl)-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 112619358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).