ethyl 5-(2-hydroxy-3-methoxypropyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate

C9H14N2O5S — CID 116699719

IUPACethyl 5-(2-hydroxy-3-methoxypropyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(SCC(O)COC)o1
InChIInChI=1S/C9H14N2O5S/c1-3-15-8(13)7-10-11-9(16-7)17-5-6(12)4-14-2/h6,12H,3-5H2,1-2H3
InChIKeyARCQKSGSPTUPKL-UHFFFAOYSA-N
MW262.29 g/mol
LogP0.35
Rot. Bonds7

About ethyl 5-(2-hydroxy-3-methoxypropyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate

ethyl 5-(2-hydroxy-3-methoxypropyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate (PubChem CID 116699719) has the molecular formula C9H14N2O5S and a molecular weight of 262.29 g/mol. Its IUPAC name is ethyl 5-(2-hydroxy-3-methoxypropyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-hydroxy-3-methoxypropyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
PubChem CID116699719
Molecular FormulaC9H14N2O5S
Molecular Weight262.29 g/mol
Exact Mass262.06
IUPAC Nameethyl 5-(2-hydroxy-3-methoxypropyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(SCC(O)COC)o1
InChIInChI=1S/C9H14N2O5S/c1-3-15-8(13)7-10-11-9(16-7)17-5-6(12)4-14-2/h6,12H,3-5H2,1-2H3
InChIKeyARCQKSGSPTUPKL-UHFFFAOYSA-N
XLogP0.35
TPSA94.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-hydroxy-3-methoxypropyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of ethyl 5-(2-hydroxy-3-methoxypropyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate (CID 116699719) is ethyl 5-(2-hydroxy-3-methoxypropyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-(2-hydroxy-3-methoxypropyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-(2-hydroxy-3-methoxypropyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate is CCOC(=O)c1nnc(SCC(O)COC)o1.
What is the InChIKey of ethyl 5-(2-hydroxy-3-methoxypropyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is ARCQKSGSPTUPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O5S/c1-3-15-8(13)7-10-11-9(16-7)17-5-6(12)4-14-2/h6,12H,3-5H2,1-2H3.
What are the key properties of ethyl 5-(2-hydroxy-3-methoxypropyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate?
ethyl 5-(2-hydroxy-3-methoxypropyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 262.29 g/mol, XLogP of 0.35, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-hydroxy-3-methoxypropyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 116699719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).