ethyl 2-(3-chloro-5-fluorophenyl)sulfanyl-2-oxoacetate

C10H8ClFO3S — CID 91658235

IUPACethyl 2-(3-chloro-5-fluorophenyl)sulfanyl-2-oxoacetate
SMILESCCOC(=O)C(=O)Sc1cc(F)cc(Cl)c1
InChIInChI=1S/C10H8ClFO3S/c1-2-15-9(13)10(14)16-8-4-6(11)3-7(12)5-8/h3-5H,2H2,1H3
InChIKeyIUHWVOPAIYNTGS-UHFFFAOYSA-N
MW262.69 g/mol
LogP2.66
Rot. Bonds2

About ethyl 2-(3-chloro-5-fluorophenyl)sulfanyl-2-oxoacetate

ethyl 2-(3-chloro-5-fluorophenyl)sulfanyl-2-oxoacetate (PubChem CID 91658235) has the molecular formula C10H8ClFO3S and a molecular weight of 262.69 g/mol. Its IUPAC name is ethyl 2-(3-chloro-5-fluorophenyl)sulfanyl-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(3-chloro-5-fluorophenyl)sulfanyl-2-oxoacetate
PubChem CID91658235
Molecular FormulaC10H8ClFO3S
Molecular Weight262.69 g/mol
Exact Mass261.99
IUPAC Nameethyl 2-(3-chloro-5-fluorophenyl)sulfanyl-2-oxoacetate
SMILESCCOC(=O)C(=O)Sc1cc(F)cc(Cl)c1
InChIInChI=1S/C10H8ClFO3S/c1-2-15-9(13)10(14)16-8-4-6(11)3-7(12)5-8/h3-5H,2H2,1H3
InChIKeyIUHWVOPAIYNTGS-UHFFFAOYSA-N
XLogP2.66
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.69
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-(3-chloro-5-fluorophenyl)sulfanyl-2-oxoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(4-chloro-3-fluorophenyl)sulfanyl-2-oxoacetate
CID 91657310
S-(3-chloro-5-fluorophenyl) ethanethioate
CID 91656039
ethyl 2-chloro-3-(3-chloro-5-fluorophenyl)propanoate
CID 107371228
ethyl (3S)-3-amino-3-(3-chloro-5-fluorophenyl)-2-fluoropropanoate
CID 171247936
ethyl (E)-3-(3-chloro-5-fluorophenyl)prop-2-enoate
CID 86611645
ethyl 3-(3-chloro-5-fluorophenyl)prop-2-enoate
CID 91491190
ethyl 3-(3-chloro-5-fluoroanilino)propanoate
CID 107364886
ethyl 2-(2,6-dichloro-4-fluoroanilino)-2-oxoacetate
CID 83078471
ethyl 2-oxo-2-(2,4,6-trichlorophenyl)acetate
CID 105349729
ethyl 3-(3-chloro-5-fluoroanilino)-2-methylpropanoate
CID 107364733
ethyl 2-(3-chloro-5-fluoro-2-methoxyphenyl)-2-oxoacetate
CID 117405923
ethyl 2-(3,5-dichloro-2-fluorophenyl)acetate
CID 121228349

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chloro-5-fluorophenyl)sulfanyl-2-oxoacetate?
The IUPAC name of ethyl 2-(3-chloro-5-fluorophenyl)sulfanyl-2-oxoacetate (CID 91658235) is ethyl 2-(3-chloro-5-fluorophenyl)sulfanyl-2-oxoacetate.
What is the SMILES notation for ethyl 2-(3-chloro-5-fluorophenyl)sulfanyl-2-oxoacetate?
The canonical SMILES for ethyl 2-(3-chloro-5-fluorophenyl)sulfanyl-2-oxoacetate is CCOC(=O)C(=O)Sc1cc(F)cc(Cl)c1.
What is the InChIKey of ethyl 2-(3-chloro-5-fluorophenyl)sulfanyl-2-oxoacetate?
The InChIKey is IUHWVOPAIYNTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClFO3S/c1-2-15-9(13)10(14)16-8-4-6(11)3-7(12)5-8/h3-5H,2H2,1H3.
What are the key properties of ethyl 2-(3-chloro-5-fluorophenyl)sulfanyl-2-oxoacetate?
ethyl 2-(3-chloro-5-fluorophenyl)sulfanyl-2-oxoacetate has a molecular weight of 262.69 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chloro-5-fluorophenyl)sulfanyl-2-oxoacetate is sourced from PubChem (CID 91658235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).