ethyl 4-cyano-5-methylsulfanylthiophene-2-carboxylate

C9H9NO2S2 — CID 816702

IUPACethyl 4-cyano-5-methylsulfanylthiophene-2-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(SC)s1
InChIInChI=1S/C9H9NO2S2/c1-3-12-8(11)7-4-6(5-10)9(13-2)14-7/h4H,3H2,1-2H3
InChIKeyUOHGLSFLWKHJKB-UHFFFAOYSA-N
MW227.31 g/mol
LogP2.52
Rot. Bonds3

About ethyl 4-cyano-5-methylsulfanylthiophene-2-carboxylate

ethyl 4-cyano-5-methylsulfanylthiophene-2-carboxylate (PubChem CID 816702) has the molecular formula C9H9NO2S2 and a molecular weight of 227.31 g/mol. Its IUPAC name is ethyl 4-cyano-5-methylsulfanylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-5-methylsulfanylthiophene-2-carboxylate
PubChem CID816702
Molecular FormulaC9H9NO2S2
Molecular Weight227.31 g/mol
Exact Mass227.01
IUPAC Nameethyl 4-cyano-5-methylsulfanylthiophene-2-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(SC)s1
InChIInChI=1S/C9H9NO2S2/c1-3-12-8(11)7-4-6(5-10)9(13-2)14-7/h4H,3H2,1-2H3
InChIKeyUOHGLSFLWKHJKB-UHFFFAOYSA-N
XLogP2.52
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-5-methylsulfanylthiophene-2-carboxylate?
The IUPAC name of ethyl 4-cyano-5-methylsulfanylthiophene-2-carboxylate (CID 816702) is ethyl 4-cyano-5-methylsulfanylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-5-methylsulfanylthiophene-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-5-methylsulfanylthiophene-2-carboxylate is CCOC(=O)c1cc(C#N)c(SC)s1.
What is the InChIKey of ethyl 4-cyano-5-methylsulfanylthiophene-2-carboxylate?
The InChIKey is UOHGLSFLWKHJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2S2/c1-3-12-8(11)7-4-6(5-10)9(13-2)14-7/h4H,3H2,1-2H3.
What are the key properties of ethyl 4-cyano-5-methylsulfanylthiophene-2-carboxylate?
ethyl 4-cyano-5-methylsulfanylthiophene-2-carboxylate has a molecular weight of 227.31 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-5-methylsulfanylthiophene-2-carboxylate is sourced from PubChem (CID 816702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).