ethyl 3-cyano-5-ethylsulfanylbenzoate

C12H13NO2S — CID 91876057

IUPACethyl 3-cyano-5-ethylsulfanylbenzoate
SMILESCCOC(=O)c1cc(C#N)cc(SCC)c1
InChIInChI=1S/C12H13NO2S/c1-3-15-12(14)10-5-9(8-13)6-11(7-10)16-4-2/h5-7H,3-4H2,1-2H3
InChIKeyIKOMYGZWWGQCAK-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.85
Rot. Bonds4

About ethyl 3-cyano-5-ethylsulfanylbenzoate

ethyl 3-cyano-5-ethylsulfanylbenzoate (PubChem CID 91876057) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is ethyl 3-cyano-5-ethylsulfanylbenzoate.

Molecular Properties

Compound Nameethyl 3-cyano-5-ethylsulfanylbenzoate
PubChem CID91876057
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Nameethyl 3-cyano-5-ethylsulfanylbenzoate
SMILESCCOC(=O)c1cc(C#N)cc(SCC)c1
InChIInChI=1S/C12H13NO2S/c1-3-15-12(14)10-5-9(8-13)6-11(7-10)16-4-2/h5-7H,3-4H2,1-2H3
InChIKeyIKOMYGZWWGQCAK-UHFFFAOYSA-N
XLogP2.85
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-amino-5-ethylsulfanylbenzoate
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ethane;ethyl 5-cyanopyridine-3-carboxylate
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ethyl 4-cyano-2,6-diethylbenzoate
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ethyl 4-(4-cyanobenzoyl)benzoate
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ethyl 3-(4-chlorobutanoylamino)-5-ethylsulfanylbenzoate
CID 69357752
ethyl 3,5-bis[(5-cyano-2-pyridinyl)oxy]benzoate
CID 66818619
diethyl 5-[(4-cyanophenyl)methoxy]benzene-1,3-dicarboxylate
CID 7643441
ethyl 3-[2-[4-[2-[4-[2-(3-ethoxycarbonyl-5-hydroxyphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]-5-hydroxybenzoate
CID 11577608
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-5-ethylsulfanylbenzoate?
The IUPAC name of ethyl 3-cyano-5-ethylsulfanylbenzoate (CID 91876057) is ethyl 3-cyano-5-ethylsulfanylbenzoate.
What is the SMILES notation for ethyl 3-cyano-5-ethylsulfanylbenzoate?
The canonical SMILES for ethyl 3-cyano-5-ethylsulfanylbenzoate is CCOC(=O)c1cc(C#N)cc(SCC)c1.
What is the InChIKey of ethyl 3-cyano-5-ethylsulfanylbenzoate?
The InChIKey is IKOMYGZWWGQCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-3-15-12(14)10-5-9(8-13)6-11(7-10)16-4-2/h5-7H,3-4H2,1-2H3.
What are the key properties of ethyl 3-cyano-5-ethylsulfanylbenzoate?
ethyl 3-cyano-5-ethylsulfanylbenzoate has a molecular weight of 235.31 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-5-ethylsulfanylbenzoate is sourced from PubChem (CID 91876057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).