ethyl 2-(4-chloro-3-fluorophenyl)sulfanyl-2-oxoacetate

C10H8ClFO3S — CID 91657310

IUPACethyl 2-(4-chloro-3-fluorophenyl)sulfanyl-2-oxoacetate
SMILESCCOC(=O)C(=O)Sc1ccc(Cl)c(F)c1
InChIInChI=1S/C10H8ClFO3S/c1-2-15-9(13)10(14)16-6-3-4-7(11)8(12)5-6/h3-5H,2H2,1H3
InChIKeyKXGPLFOIDHPPKP-UHFFFAOYSA-N
MW262.69 g/mol
LogP2.66
Rot. Bonds2

About ethyl 2-(4-chloro-3-fluorophenyl)sulfanyl-2-oxoacetate

ethyl 2-(4-chloro-3-fluorophenyl)sulfanyl-2-oxoacetate (PubChem CID 91657310) has the molecular formula C10H8ClFO3S and a molecular weight of 262.69 g/mol. Its IUPAC name is ethyl 2-(4-chloro-3-fluorophenyl)sulfanyl-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(4-chloro-3-fluorophenyl)sulfanyl-2-oxoacetate
PubChem CID91657310
Molecular FormulaC10H8ClFO3S
Molecular Weight262.69 g/mol
Exact Mass261.99
IUPAC Nameethyl 2-(4-chloro-3-fluorophenyl)sulfanyl-2-oxoacetate
SMILESCCOC(=O)C(=O)Sc1ccc(Cl)c(F)c1
InChIInChI=1S/C10H8ClFO3S/c1-2-15-9(13)10(14)16-6-3-4-7(11)8(12)5-6/h3-5H,2H2,1H3
InChIKeyKXGPLFOIDHPPKP-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'}

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Related Compounds

ethyl 2-(3-chloro-5-fluorophenyl)sulfanyl-2-oxoacetate
CID 91658235
ethyl 2-(4-chloro-3-fluorophenyl)-2-hydroxyacetate
CID 62215366
ethyl 2-amino-3-(4-chloro-3-fluorophenyl)-3-hydroxypropanoate
CID 66207155
ethyl 2-(4-chloro-3-fluorophenoxy)-2,2-difluoroacetate
CID 82717095
ethyl 4-(4-chloro-3-fluorophenyl)butanoate
CID 159928363
ethyl 3-(4-chloro-3-fluorophenyl)-3-(dimethylamino)propanoate
CID 64539052
ethyl 2-oxo-2-(2,3,4-trichlorophenyl)acetate
CID 82550947
ethyl (E)-4-(4-chloro-3-fluorophenoxy)but-2-enoate
CID 82706563
ethyl (Z)-4-bromo-3-(4-chloro-3-fluorophenyl)but-2-enoate
CID 142586511
(E)-1-(2,5-dichlorophenyl)-2-ethoxycarbonyl-3-oxobut-1-en-1-olate
CID 134098750
ethyl 2-(3-chloro-5-fluoro-4-hydroxyphenyl)-2-oxoacetate
CID 117369049
ethyl 2-(2-chloro-3,6-difluorophenyl)-2-oxoacetate
CID 117374756

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chloro-3-fluorophenyl)sulfanyl-2-oxoacetate?
The IUPAC name of ethyl 2-(4-chloro-3-fluorophenyl)sulfanyl-2-oxoacetate (CID 91657310) is ethyl 2-(4-chloro-3-fluorophenyl)sulfanyl-2-oxoacetate.
What is the SMILES notation for ethyl 2-(4-chloro-3-fluorophenyl)sulfanyl-2-oxoacetate?
The canonical SMILES for ethyl 2-(4-chloro-3-fluorophenyl)sulfanyl-2-oxoacetate is CCOC(=O)C(=O)Sc1ccc(Cl)c(F)c1.
What is the InChIKey of ethyl 2-(4-chloro-3-fluorophenyl)sulfanyl-2-oxoacetate?
The InChIKey is KXGPLFOIDHPPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClFO3S/c1-2-15-9(13)10(14)16-6-3-4-7(11)8(12)5-6/h3-5H,2H2,1H3.
What are the key properties of ethyl 2-(4-chloro-3-fluorophenyl)sulfanyl-2-oxoacetate?
ethyl 2-(4-chloro-3-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-(4-chloro-3-fluorophenyl)sulfanyl-2-oxoacetate is sourced from PubChem (CID 91657310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).