ethyl 2-(3-chloro-4-cyclopentylsulfanylphenyl)-2-oxoacetate

C15H17ClO3S — CID 67191294

IUPACethyl 2-(3-chloro-4-cyclopentylsulfanylphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(SC2CCCC2)c(Cl)c1
InChIInChI=1S/C15H17ClO3S/c1-2-19-15(18)14(17)10-7-8-13(12(16)9-10)20-11-5-3-4-6-11/h7-9,11H,2-6H2,1H3
InChIKeyRTBPTEMFDRPCOL-UHFFFAOYSA-N
MW312.82 g/mol
LogP4.12
Rot. Bonds5

About ethyl 2-(3-chloro-4-cyclopentylsulfanylphenyl)-2-oxoacetate

ethyl 2-(3-chloro-4-cyclopentylsulfanylphenyl)-2-oxoacetate (PubChem CID 67191294) has the molecular formula C15H17ClO3S and a molecular weight of 312.82 g/mol. Its IUPAC name is ethyl 2-(3-chloro-4-cyclopentylsulfanylphenyl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(3-chloro-4-cyclopentylsulfanylphenyl)-2-oxoacetate
PubChem CID67191294
Molecular FormulaC15H17ClO3S
Molecular Weight312.82 g/mol
Exact Mass312.06
IUPAC Nameethyl 2-(3-chloro-4-cyclopentylsulfanylphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(SC2CCCC2)c(Cl)c1
InChIInChI=1S/C15H17ClO3S/c1-2-19-15(18)14(17)10-7-8-13(12(16)9-10)20-11-5-3-4-6-11/h7-9,11H,2-6H2,1H3
InChIKeyRTBPTEMFDRPCOL-UHFFFAOYSA-N
XLogP4.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.82
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chloro-4-cyclopentylsulfanylphenyl)-2-oxoacetate?
The IUPAC name of ethyl 2-(3-chloro-4-cyclopentylsulfanylphenyl)-2-oxoacetate (CID 67191294) is ethyl 2-(3-chloro-4-cyclopentylsulfanylphenyl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(3-chloro-4-cyclopentylsulfanylphenyl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(3-chloro-4-cyclopentylsulfanylphenyl)-2-oxoacetate is CCOC(=O)C(=O)c1ccc(SC2CCCC2)c(Cl)c1.
What is the InChIKey of ethyl 2-(3-chloro-4-cyclopentylsulfanylphenyl)-2-oxoacetate?
The InChIKey is RTBPTEMFDRPCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClO3S/c1-2-19-15(18)14(17)10-7-8-13(12(16)9-10)20-11-5-3-4-6-11/h7-9,11H,2-6H2,1H3.
What are the key properties of ethyl 2-(3-chloro-4-cyclopentylsulfanylphenyl)-2-oxoacetate?
ethyl 2-(3-chloro-4-cyclopentylsulfanylphenyl)-2-oxoacetate has a molecular weight of 312.82 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chloro-4-cyclopentylsulfanylphenyl)-2-oxoacetate is sourced from PubChem (CID 67191294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).