methyl 4-cyano-2-ethyl-6-sulfanylbenzoate

C11H11NO2S — CID 134613537

IUPACmethyl 4-cyano-2-ethyl-6-sulfanylbenzoate
SMILESCCc1cc(C#N)cc(S)c1C(=O)OC
InChIInChI=1S/C11H11NO2S/c1-3-8-4-7(6-12)5-9(15)10(8)11(13)14-2/h4-5,15H,3H2,1-2H3
InChIKeyRDIRGIHTYJAGDK-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.20
Rot. Bonds2

About methyl 4-cyano-2-ethyl-6-sulfanylbenzoate

methyl 4-cyano-2-ethyl-6-sulfanylbenzoate (PubChem CID 134613537) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is methyl 4-cyano-2-ethyl-6-sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 4-cyano-2-ethyl-6-sulfanylbenzoate
PubChem CID134613537
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Namemethyl 4-cyano-2-ethyl-6-sulfanylbenzoate
SMILESCCc1cc(C#N)cc(S)c1C(=O)OC
InChIInChI=1S/C11H11NO2S/c1-3-8-4-7(6-12)5-9(15)10(8)11(13)14-2/h4-5,15H,3H2,1-2H3
InChIKeyRDIRGIHTYJAGDK-UHFFFAOYSA-N
XLogP2.20
TPSA50.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.20
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

methyl 2-(bromomethyl)-4-cyano-6-sulfanylbenzoate
CID 134646008
methyl 2-bromo-4-cyano-6-ethylbenzoate
CID 131265909
methyl 2-bromo-4-cyano-6-sulfanylbenzoate
CID 131010136
ethyl 4-cyano-2,6-diethylbenzoate
CID 134614516
methyl 2-cyano-6-ethyl-4-methylbenzoate
CID 134613889
ethyl 4-cyano-2-ethyl-6-methylbenzoate
CID 134614454
methyl 2-(chloromethyl)-4-cyano-6-methoxybenzoate
CID 131374939
methyl 2-(5-cyano-2,3-diethylphenyl)acetate
CID 134613444
ethyl 2-(5-cyano-2-methoxy-3-sulfanylphenyl)acetate
CID 134654185
ethyl 2-(5-cyano-2-methyl-3-sulfanylphenyl)acetate
CID 134614258
3,5-diethyl-4-hydroxybenzonitrile
CID 21017
methyl 2-[4-cyano-2-ethyl-6-(hydroxymethyl)phenyl]acetate
CID 134613542

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-2-ethyl-6-sulfanylbenzoate?
The IUPAC name of methyl 4-cyano-2-ethyl-6-sulfanylbenzoate (CID 134613537) is methyl 4-cyano-2-ethyl-6-sulfanylbenzoate.
What is the SMILES notation for methyl 4-cyano-2-ethyl-6-sulfanylbenzoate?
The canonical SMILES for methyl 4-cyano-2-ethyl-6-sulfanylbenzoate is CCc1cc(C#N)cc(S)c1C(=O)OC.
What is the InChIKey of methyl 4-cyano-2-ethyl-6-sulfanylbenzoate?
The InChIKey is RDIRGIHTYJAGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S/c1-3-8-4-7(6-12)5-9(15)10(8)11(13)14-2/h4-5,15H,3H2,1-2H3.
What are the key properties of methyl 4-cyano-2-ethyl-6-sulfanylbenzoate?
methyl 4-cyano-2-ethyl-6-sulfanylbenzoate has a molecular weight of 221.28 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyano-2-ethyl-6-sulfanylbenzoate is sourced from PubChem (CID 134613537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).