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

C9H10FNO2S — CID 43303820

IUPACmethyl 2-(4-amino-2-fluorophenyl)sulfanylacetate
SMILESCOC(=O)CSc1ccc(N)cc1F
InChIInChI=1S/C9H10FNO2S/c1-13-9(12)5-14-8-3-2-6(11)4-7(8)10/h2-4H,5,11H2,1H3
InChIKeyXGZSNQHXZGGFCG-UHFFFAOYSA-N
MW215.25 g/mol
LogP1.67
Rot. Bonds3

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

methyl 2-(4-amino-2-fluorophenyl)sulfanylacetate (PubChem CID 43303820) has the molecular formula C9H10FNO2S and a molecular weight of 215.25 g/mol. Its IUPAC name is methyl 2-(4-amino-2-fluorophenyl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(4-amino-2-fluorophenyl)sulfanylacetate
PubChem CID43303820
Molecular FormulaC9H10FNO2S
Molecular Weight215.25 g/mol
Exact Mass215.04
IUPAC Namemethyl 2-(4-amino-2-fluorophenyl)sulfanylacetate
SMILESCOC(=O)CSc1ccc(N)cc1F
InChIInChI=1S/C9H10FNO2S/c1-13-9(12)5-14-8-3-2-6(11)4-7(8)10/h2-4H,5,11H2,1H3
InChIKeyXGZSNQHXZGGFCG-UHFFFAOYSA-N
XLogP1.67
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.67
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-(4-amino-2-fluorophenyl)sulfanylacetate?
The IUPAC name of methyl 2-(4-amino-2-fluorophenyl)sulfanylacetate (CID 43303820) is methyl 2-(4-amino-2-fluorophenyl)sulfanylacetate.
What is the SMILES notation for methyl 2-(4-amino-2-fluorophenyl)sulfanylacetate?
The canonical SMILES for methyl 2-(4-amino-2-fluorophenyl)sulfanylacetate is COC(=O)CSc1ccc(N)cc1F.
What is the InChIKey of methyl 2-(4-amino-2-fluorophenyl)sulfanylacetate?
The InChIKey is XGZSNQHXZGGFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FNO2S/c1-13-9(12)5-14-8-3-2-6(11)4-7(8)10/h2-4H,5,11H2,1H3.
What are the key properties of methyl 2-(4-amino-2-fluorophenyl)sulfanylacetate?
methyl 2-(4-amino-2-fluorophenyl)sulfanylacetate has a molecular weight of 215.25 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-amino-2-fluorophenyl)sulfanylacetate is sourced from PubChem (CID 43303820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).