methyl 2-(5-amino-2-chloro-4-fluorophenyl)-2-sulfanylacetate

C9H9ClFNO2S — CID 57252715

IUPACmethyl 2-(5-amino-2-chloro-4-fluorophenyl)-2-sulfanylacetate
SMILESCOC(=O)C(S)c1cc(N)c(F)cc1Cl
InChIInChI=1S/C9H9ClFNO2S/c1-14-9(13)8(15)4-2-7(12)6(11)3-5(4)10/h2-3,8,15H,12H2,1H3
InChIKeyYXHPMPJPUISJKZ-UHFFFAOYSA-N
MW249.69 g/mol
LogP2.21
Rot. Bonds2

About methyl 2-(5-amino-2-chloro-4-fluorophenyl)-2-sulfanylacetate

methyl 2-(5-amino-2-chloro-4-fluorophenyl)-2-sulfanylacetate (PubChem CID 57252715) has the molecular formula C9H9ClFNO2S and a molecular weight of 249.69 g/mol. Its IUPAC name is methyl 2-(5-amino-2-chloro-4-fluorophenyl)-2-sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(5-amino-2-chloro-4-fluorophenyl)-2-sulfanylacetate
PubChem CID57252715
Molecular FormulaC9H9ClFNO2S
Molecular Weight249.69 g/mol
Exact Mass249.00
IUPAC Namemethyl 2-(5-amino-2-chloro-4-fluorophenyl)-2-sulfanylacetate
SMILESCOC(=O)C(S)c1cc(N)c(F)cc1Cl
InChIInChI=1S/C9H9ClFNO2S/c1-14-9(13)8(15)4-2-7(12)6(11)3-5(4)10/h2-3,8,15H,12H2,1H3
InChIKeyYXHPMPJPUISJKZ-UHFFFAOYSA-N
XLogP2.21
TPSA52.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.69
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-amino-2-chloro-4-fluorophenyl)-2-sulfanylacetate?
The IUPAC name of methyl 2-(5-amino-2-chloro-4-fluorophenyl)-2-sulfanylacetate (CID 57252715) is methyl 2-(5-amino-2-chloro-4-fluorophenyl)-2-sulfanylacetate.
What is the SMILES notation for methyl 2-(5-amino-2-chloro-4-fluorophenyl)-2-sulfanylacetate?
The canonical SMILES for methyl 2-(5-amino-2-chloro-4-fluorophenyl)-2-sulfanylacetate is COC(=O)C(S)c1cc(N)c(F)cc1Cl.
What is the InChIKey of methyl 2-(5-amino-2-chloro-4-fluorophenyl)-2-sulfanylacetate?
The InChIKey is YXHPMPJPUISJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClFNO2S/c1-14-9(13)8(15)4-2-7(12)6(11)3-5(4)10/h2-3,8,15H,12H2,1H3.
What are the key properties of methyl 2-(5-amino-2-chloro-4-fluorophenyl)-2-sulfanylacetate?
methyl 2-(5-amino-2-chloro-4-fluorophenyl)-2-sulfanylacetate has a molecular weight of 249.69 g/mol, XLogP of 2.21, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-amino-2-chloro-4-fluorophenyl)-2-sulfanylacetate is sourced from PubChem (CID 57252715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).