ethyl 2-cyano-6-ethyl-3-sulfanylbenzoate

C12H13NO2S — CID 134614909

IUPACethyl 2-cyano-6-ethyl-3-sulfanylbenzoate
SMILESCCOC(=O)c1c(CC)ccc(S)c1C#N
InChIInChI=1S/C12H13NO2S/c1-3-8-5-6-10(16)9(7-13)11(8)12(14)15-4-2/h5-6,16H,3-4H2,1-2H3
InChIKeyLUWASAFNDHQZDB-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.59
Rot. Bonds3

About ethyl 2-cyano-6-ethyl-3-sulfanylbenzoate

ethyl 2-cyano-6-ethyl-3-sulfanylbenzoate (PubChem CID 134614909) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is ethyl 2-cyano-6-ethyl-3-sulfanylbenzoate.

Molecular Properties

Compound Nameethyl 2-cyano-6-ethyl-3-sulfanylbenzoate
PubChem CID134614909
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Nameethyl 2-cyano-6-ethyl-3-sulfanylbenzoate
SMILESCCOC(=O)c1c(CC)ccc(S)c1C#N
InChIInChI=1S/C12H13NO2S/c1-3-8-5-6-10(16)9(7-13)11(8)12(14)15-4-2/h5-6,16H,3-4H2,1-2H3
InChIKeyLUWASAFNDHQZDB-UHFFFAOYSA-N
XLogP2.59
TPSA50.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-cyano-6-hydroxy-3-sulfanylbenzoate
CID 134641603
ethyl 2-cyano-6-ethyl-3-methoxybenzoate
CID 134614907
ethyl 2-cyano-6-ethyl-3-(trifluoromethoxy)benzoate
CID 134614915
ethyl 2-bromo-3-cyano-6-ethylbenzoate
CID 134650281
ethyl 2-chloro-3-cyano-6-ethylbenzoate
CID 134650863
ethyl 6-(aminomethyl)-3-chloro-2-cyanobenzoate
CID 134650182
ethyl 3-chloro-2-cyano-6-(hydroxymethyl)benzoate
CID 134650951
ethyl 6-cyano-3-(hydroxymethyl)-2-sulfanylbenzoate
CID 134641475
ethyl 2-cyano-6-(hydroxymethyl)-3-methoxybenzoate
CID 134641477
ethyl 2-[3-cyano-4-sulfanyl-2-(trifluoromethyl)phenyl]acetate
CID 134654648
ethyl 2-cyano-3-fluoro-4-sulfanylbenzoate
CID 134641661
ethyl 3-(bromomethyl)-2-cyano-6-hydroxybenzoate
CID 131459529

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-6-ethyl-3-sulfanylbenzoate?
The IUPAC name of ethyl 2-cyano-6-ethyl-3-sulfanylbenzoate (CID 134614909) is ethyl 2-cyano-6-ethyl-3-sulfanylbenzoate.
What is the SMILES notation for ethyl 2-cyano-6-ethyl-3-sulfanylbenzoate?
The canonical SMILES for ethyl 2-cyano-6-ethyl-3-sulfanylbenzoate is CCOC(=O)c1c(CC)ccc(S)c1C#N.
What is the InChIKey of ethyl 2-cyano-6-ethyl-3-sulfanylbenzoate?
The InChIKey is LUWASAFNDHQZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-3-8-5-6-10(16)9(7-13)11(8)12(14)15-4-2/h5-6,16H,3-4H2,1-2H3.
What are the key properties of ethyl 2-cyano-6-ethyl-3-sulfanylbenzoate?
ethyl 2-cyano-6-ethyl-3-sulfanylbenzoate has a molecular weight of 235.31 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-6-ethyl-3-sulfanylbenzoate is sourced from PubChem (CID 134614909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).