methyl 2-(2-amino-5-fluoro-4-iodophenyl)sulfanylacetate

C9H9FINO2S — CID 66102332

IUPACmethyl 2-(2-amino-5-fluoro-4-iodophenyl)sulfanylacetate
SMILESCOC(=O)CSc1cc(F)c(I)cc1N
InChIInChI=1S/C9H9FINO2S/c1-14-9(13)4-15-8-2-5(10)6(11)3-7(8)12/h2-3H,4,12H2,1H3
InChIKeyAIHMVPOGZNDJDA-UHFFFAOYSA-N
MW341.15 g/mol
LogP2.28
Rot. Bonds3

About methyl 2-(2-amino-5-fluoro-4-iodophenyl)sulfanylacetate

methyl 2-(2-amino-5-fluoro-4-iodophenyl)sulfanylacetate (PubChem CID 66102332) has the molecular formula C9H9FINO2S and a molecular weight of 341.15 g/mol. Its IUPAC name is methyl 2-(2-amino-5-fluoro-4-iodophenyl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(2-amino-5-fluoro-4-iodophenyl)sulfanylacetate
PubChem CID66102332
Molecular FormulaC9H9FINO2S
Molecular Weight341.15 g/mol
Exact Mass340.94
IUPAC Namemethyl 2-(2-amino-5-fluoro-4-iodophenyl)sulfanylacetate
SMILESCOC(=O)CSc1cc(F)c(I)cc1N
InChIInChI=1S/C9H9FINO2S/c1-14-9(13)4-15-8-2-5(10)6(11)3-7(8)12/h2-3H,4,12H2,1H3
InChIKeyAIHMVPOGZNDJDA-UHFFFAOYSA-N
XLogP2.28
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.15
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-amino-5-fluoro-4-iodophenyl)sulfanylacetate?
The IUPAC name of methyl 2-(2-amino-5-fluoro-4-iodophenyl)sulfanylacetate (CID 66102332) is methyl 2-(2-amino-5-fluoro-4-iodophenyl)sulfanylacetate.
What is the SMILES notation for methyl 2-(2-amino-5-fluoro-4-iodophenyl)sulfanylacetate?
The canonical SMILES for methyl 2-(2-amino-5-fluoro-4-iodophenyl)sulfanylacetate is COC(=O)CSc1cc(F)c(I)cc1N.
What is the InChIKey of methyl 2-(2-amino-5-fluoro-4-iodophenyl)sulfanylacetate?
The InChIKey is AIHMVPOGZNDJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FINO2S/c1-14-9(13)4-15-8-2-5(10)6(11)3-7(8)12/h2-3H,4,12H2,1H3.
What are the key properties of methyl 2-(2-amino-5-fluoro-4-iodophenyl)sulfanylacetate?
methyl 2-(2-amino-5-fluoro-4-iodophenyl)sulfanylacetate has a molecular weight of 341.15 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-amino-5-fluoro-4-iodophenyl)sulfanylacetate is sourced from PubChem (CID 66102332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).