ethyl (2R)-2-(4-chlorophenyl)sulfanyl-2-cyanoacetate

C11H10ClNO2S — CID 155931688

IUPACethyl (2R)-2-(4-chlorophenyl)sulfanyl-2-cyanoacetate
SMILESCCOC(=O)[C@@H](C#N)Sc1ccc(Cl)cc1
InChIInChI=1S/C11H10ClNO2S/c1-2-15-11(14)10(7-13)16-9-5-3-8(12)4-6-9/h3-6,10H,2H2,1H3/t10-/m1/s1
InChIKeyQGAQEXARQHTHPY-SNVBAGLBSA-N
MW255.73 g/mol
LogP2.89
Rot. Bonds4

About ethyl (2R)-2-(4-chlorophenyl)sulfanyl-2-cyanoacetate

ethyl (2R)-2-(4-chlorophenyl)sulfanyl-2-cyanoacetate (PubChem CID 155931688) has the molecular formula C11H10ClNO2S and a molecular weight of 255.73 g/mol. Its IUPAC name is ethyl (2R)-2-(4-chlorophenyl)sulfanyl-2-cyanoacetate.

Molecular Properties

Compound Nameethyl (2R)-2-(4-chlorophenyl)sulfanyl-2-cyanoacetate
PubChem CID155931688
Molecular FormulaC11H10ClNO2S
Molecular Weight255.73 g/mol
Exact Mass255.01
IUPAC Nameethyl (2R)-2-(4-chlorophenyl)sulfanyl-2-cyanoacetate
SMILESCCOC(=O)[C@@H](C#N)Sc1ccc(Cl)cc1
InChIInChI=1S/C11H10ClNO2S/c1-2-15-11(14)10(7-13)16-9-5-3-8(12)4-6-9/h3-6,10H,2H2,1H3/t10-/m1/s1
InChIKeyQGAQEXARQHTHPY-SNVBAGLBSA-N
XLogP2.89
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 ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(4-chlorophenyl)sulfanyl-2-cyanoacetate?
The IUPAC name of ethyl (2R)-2-(4-chlorophenyl)sulfanyl-2-cyanoacetate (CID 155931688) is ethyl (2R)-2-(4-chlorophenyl)sulfanyl-2-cyanoacetate.
What is the SMILES notation for ethyl (2R)-2-(4-chlorophenyl)sulfanyl-2-cyanoacetate?
The canonical SMILES for ethyl (2R)-2-(4-chlorophenyl)sulfanyl-2-cyanoacetate is CCOC(=O)[C@@H](C#N)Sc1ccc(Cl)cc1.
What is the InChIKey of ethyl (2R)-2-(4-chlorophenyl)sulfanyl-2-cyanoacetate?
The InChIKey is QGAQEXARQHTHPY-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H10ClNO2S/c1-2-15-11(14)10(7-13)16-9-5-3-8(12)4-6-9/h3-6,10H,2H2,1H3/t10-/m1/s1.
What are the key properties of ethyl (2R)-2-(4-chlorophenyl)sulfanyl-2-cyanoacetate?
ethyl (2R)-2-(4-chlorophenyl)sulfanyl-2-cyanoacetate has a molecular weight of 255.73 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(4-chlorophenyl)sulfanyl-2-cyanoacetate is sourced from PubChem (CID 155931688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).