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

C9H9ClFNO2S — CID 11021285

IUPACmethyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylacetate
SMILESCOC(=O)CSc1cc(N)c(F)cc1Cl
InChIInChI=1S/C9H9ClFNO2S/c1-14-9(13)4-15-8-3-7(12)6(11)2-5(8)10/h2-3H,4,12H2,1H3
InChIKeyAWGBZZXOIDGMDJ-UHFFFAOYSA-N
MW249.69 g/mol
LogP2.33
Rot. Bonds3

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

methyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylacetate (PubChem CID 11021285) 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)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylacetate
PubChem CID11021285
Molecular FormulaC9H9ClFNO2S
Molecular Weight249.69 g/mol
Exact Mass249.00
IUPAC Namemethyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylacetate
SMILESCOC(=O)CSc1cc(N)c(F)cc1Cl
InChIInChI=1S/C9H9ClFNO2S/c1-14-9(13)4-15-8-3-7(12)6(11)2-5(8)10/h2-3H,4,12H2,1H3
InChIKeyAWGBZZXOIDGMDJ-UHFFFAOYSA-N
XLogP2.33
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.69
LogP ≤ 52.33
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 methyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylacetate?
The IUPAC name of methyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylacetate (CID 11021285) is methyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylacetate.
What is the SMILES notation for methyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylacetate?
The canonical SMILES for methyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylacetate is COC(=O)CSc1cc(N)c(F)cc1Cl.
What is the InChIKey of methyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylacetate?
The InChIKey is AWGBZZXOIDGMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClFNO2S/c1-14-9(13)4-15-8-3-7(12)6(11)2-5(8)10/h2-3H,4,12H2,1H3.
What are the key properties of methyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylacetate?
methyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylacetate has a molecular weight of 249.69 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 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)sulfanylacetate is sourced from PubChem (CID 11021285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).