ethyl 2-(2-chloro-4-cyanophenyl)sulfanylacetate

C11H10ClNO2S — CID 63088722

IUPACethyl 2-(2-chloro-4-cyanophenyl)sulfanylacetate
SMILESCCOC(=O)CSc1ccc(C#N)cc1Cl
InChIInChI=1S/C11H10ClNO2S/c1-2-15-11(14)7-16-10-4-3-8(6-13)5-9(10)12/h3-5H,2,7H2,1H3
InChIKeyROEKVRCIDBNAIB-UHFFFAOYSA-N
MW255.73 g/mol
LogP2.87
Rot. Bonds4

About ethyl 2-(2-chloro-4-cyanophenyl)sulfanylacetate

ethyl 2-(2-chloro-4-cyanophenyl)sulfanylacetate (PubChem CID 63088722) has the molecular formula C11H10ClNO2S and a molecular weight of 255.73 g/mol. Its IUPAC name is ethyl 2-(2-chloro-4-cyanophenyl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(2-chloro-4-cyanophenyl)sulfanylacetate
PubChem CID63088722
Molecular FormulaC11H10ClNO2S
Molecular Weight255.73 g/mol
Exact Mass255.01
IUPAC Nameethyl 2-(2-chloro-4-cyanophenyl)sulfanylacetate
SMILESCCOC(=O)CSc1ccc(C#N)cc1Cl
InChIInChI=1S/C11H10ClNO2S/c1-2-15-11(14)7-16-10-4-3-8(6-13)5-9(10)12/h3-5H,2,7H2,1H3
InChIKeyROEKVRCIDBNAIB-UHFFFAOYSA-N
XLogP2.87
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.73
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(2-chloro-4-cyanophenyl)sulfanyl-2-methylpropanoate
CID 66114229
ethyl 2-[(2-chloro-4-cyanophenyl)methylsulfonyl]acetate
CID 102670500
ethyl 2-(2-chloro-4-cyano-N-ethylanilino)acetate
CID 63092304
ethyl 2-(2-chloro-4-cyanophenoxy)butanoate
CID 60667384
ethyl 2-(2-chloro-4-cyanophenoxy)-2-fluoroacetate
CID 79356473
ethyl 2-(2-chloro-4-cyano-N-cyclopropylanilino)acetate
CID 63092793
ethyl 4-[(2-chloro-4-cyanophenyl)methylamino]butanoate
CID 102664608
2-(4-cyano-2-methylphenyl)sulfanylacetic acid
CID 60930017
ethyl 2-[2-(4-cyanophenyl)-2-oxoethyl]sulfanylacetate
CID 43425755
3-chloro-4-(2-propylsulfonylethylsulfanyl)benzonitrile
CID 71967608
ethyl 2-(2-ethyl-4-hydroxyphenyl)sulfanylacetate
CID 59732666
ethyl 2-(2-amino-4-chloro-5-fluorophenyl)sulfanylacetate
CID 66078116

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-chloro-4-cyanophenyl)sulfanylacetate?
The IUPAC name of ethyl 2-(2-chloro-4-cyanophenyl)sulfanylacetate (CID 63088722) is ethyl 2-(2-chloro-4-cyanophenyl)sulfanylacetate.
What is the SMILES notation for ethyl 2-(2-chloro-4-cyanophenyl)sulfanylacetate?
The canonical SMILES for ethyl 2-(2-chloro-4-cyanophenyl)sulfanylacetate is CCOC(=O)CSc1ccc(C#N)cc1Cl.
What is the InChIKey of ethyl 2-(2-chloro-4-cyanophenyl)sulfanylacetate?
The InChIKey is ROEKVRCIDBNAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO2S/c1-2-15-11(14)7-16-10-4-3-8(6-13)5-9(10)12/h3-5H,2,7H2,1H3.
What are the key properties of ethyl 2-(2-chloro-4-cyanophenyl)sulfanylacetate?
ethyl 2-(2-chloro-4-cyanophenyl)sulfanylacetate has a molecular weight of 255.73 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-chloro-4-cyanophenyl)sulfanylacetate is sourced from PubChem (CID 63088722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).