ethyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate

C11H13ClFNO2S — CID 22073057

IUPACethyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate
SMILESCCOC(=O)C(C)Sc1cc(N)c(F)cc1Cl
InChIInChI=1S/C11H13ClFNO2S/c1-3-16-11(15)6(2)17-10-5-9(14)8(13)4-7(10)12/h4-6H,3,14H2,1-2H3
InChIKeyDDYLYIOZTAYQRC-UHFFFAOYSA-N
MW277.75 g/mol
LogP3.11
Rot. Bonds4

About ethyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate

ethyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate (PubChem CID 22073057) has the molecular formula C11H13ClFNO2S and a molecular weight of 277.75 g/mol. Its IUPAC name is ethyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate
PubChem CID22073057
Molecular FormulaC11H13ClFNO2S
Molecular Weight277.75 g/mol
Exact Mass277.03
IUPAC Nameethyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate
SMILESCCOC(=O)C(C)Sc1cc(N)c(F)cc1Cl
InChIInChI=1S/C11H13ClFNO2S/c1-3-16-11(15)6(2)17-10-5-9(14)8(13)4-7(10)12/h4-6H,3,14H2,1-2H3
InChIKeyDDYLYIOZTAYQRC-UHFFFAOYSA-N
XLogP3.11
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate?
The IUPAC name of ethyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate (CID 22073057) is ethyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate.
What is the SMILES notation for ethyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate?
The canonical SMILES for ethyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate is CCOC(=O)C(C)Sc1cc(N)c(F)cc1Cl.
What is the InChIKey of ethyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate?
The InChIKey is DDYLYIOZTAYQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNO2S/c1-3-16-11(15)6(2)17-10-5-9(14)8(13)4-7(10)12/h4-6H,3,14H2,1-2H3.
What are the key properties of ethyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate?
ethyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate has a molecular weight of 277.75 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate is sourced from PubChem (CID 22073057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).