ethyl 5-(methylsulfanylmethyl)-1,2-oxazole-3-carboxylate

C8H11NO3S — CID 13124956

IUPACethyl 5-(methylsulfanylmethyl)-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(CSC)on1
InChIInChI=1S/C8H11NO3S/c1-3-11-8(10)7-4-6(5-13-2)12-9-7/h4H,3,5H2,1-2H3
InChIKeyQYOGYRLZHMYUQM-UHFFFAOYSA-N
MW201.25 g/mol
LogP1.71
Rot. Bonds4

About ethyl 5-(methylsulfanylmethyl)-1,2-oxazole-3-carboxylate

ethyl 5-(methylsulfanylmethyl)-1,2-oxazole-3-carboxylate (PubChem CID 13124956) has the molecular formula C8H11NO3S and a molecular weight of 201.25 g/mol. Its IUPAC name is ethyl 5-(methylsulfanylmethyl)-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(methylsulfanylmethyl)-1,2-oxazole-3-carboxylate
PubChem CID13124956
Molecular FormulaC8H11NO3S
Molecular Weight201.25 g/mol
Exact Mass201.05
IUPAC Nameethyl 5-(methylsulfanylmethyl)-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(CSC)on1
InChIInChI=1S/C8H11NO3S/c1-3-11-8(10)7-4-6(5-13-2)12-9-7/h4H,3,5H2,1-2H3
InChIKeyQYOGYRLZHMYUQM-UHFFFAOYSA-N
XLogP1.71
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(methylsulfanylmethyl)-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-(methylsulfanylmethyl)-1,2-oxazole-3-carboxylate (CID 13124956) is ethyl 5-(methylsulfanylmethyl)-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(methylsulfanylmethyl)-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-(methylsulfanylmethyl)-1,2-oxazole-3-carboxylate is CCOC(=O)c1cc(CSC)on1.
What is the InChIKey of ethyl 5-(methylsulfanylmethyl)-1,2-oxazole-3-carboxylate?
The InChIKey is QYOGYRLZHMYUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3S/c1-3-11-8(10)7-4-6(5-13-2)12-9-7/h4H,3,5H2,1-2H3.
What are the key properties of ethyl 5-(methylsulfanylmethyl)-1,2-oxazole-3-carboxylate?
ethyl 5-(methylsulfanylmethyl)-1,2-oxazole-3-carboxylate has a molecular weight of 201.25 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(methylsulfanylmethyl)-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 13124956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).