O-ethyl 2-(5-amino-2-bromo-4-fluorophenyl)ethanethioate

C10H11BrFNOS — CID 139689518

IUPACO-ethyl 2-(5-amino-2-bromo-4-fluorophenyl)ethanethioate
SMILESCCOC(=S)Cc1cc(N)c(F)cc1Br
InChIInChI=1S/C10H11BrFNOS/c1-2-14-10(15)4-6-3-9(13)8(12)5-7(6)11/h3,5H,2,4,13H2,1H3
InChIKeyVHDKYSWSDIUROQ-UHFFFAOYSA-N
MW292.17 g/mol
LogP3.08
Rot. Bonds3

About O-ethyl 2-(5-amino-2-bromo-4-fluorophenyl)ethanethioate

O-ethyl 2-(5-amino-2-bromo-4-fluorophenyl)ethanethioate (PubChem CID 139689518) has the molecular formula C10H11BrFNOS and a molecular weight of 292.17 g/mol. Its IUPAC name is O-ethyl 2-(5-amino-2-bromo-4-fluorophenyl)ethanethioate.

Molecular Properties

Compound NameO-ethyl 2-(5-amino-2-bromo-4-fluorophenyl)ethanethioate
PubChem CID139689518
Molecular FormulaC10H11BrFNOS
Molecular Weight292.17 g/mol
Exact Mass290.97
IUPAC NameO-ethyl 2-(5-amino-2-bromo-4-fluorophenyl)ethanethioate
SMILESCCOC(=S)Cc1cc(N)c(F)cc1Br
InChIInChI=1S/C10H11BrFNOS/c1-2-14-10(15)4-6-3-9(13)8(12)5-7(6)11/h3,5H,2,4,13H2,1H3
InChIKeyVHDKYSWSDIUROQ-UHFFFAOYSA-N
XLogP3.08
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.17
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-ethyl 2-(5-amino-2-bromo-4-fluorophenyl)ethanethioate?
The IUPAC name of O-ethyl 2-(5-amino-2-bromo-4-fluorophenyl)ethanethioate (CID 139689518) is O-ethyl 2-(5-amino-2-bromo-4-fluorophenyl)ethanethioate.
What is the SMILES notation for O-ethyl 2-(5-amino-2-bromo-4-fluorophenyl)ethanethioate?
The canonical SMILES for O-ethyl 2-(5-amino-2-bromo-4-fluorophenyl)ethanethioate is CCOC(=S)Cc1cc(N)c(F)cc1Br.
What is the InChIKey of O-ethyl 2-(5-amino-2-bromo-4-fluorophenyl)ethanethioate?
The InChIKey is VHDKYSWSDIUROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrFNOS/c1-2-14-10(15)4-6-3-9(13)8(12)5-7(6)11/h3,5H,2,4,13H2,1H3.
What are the key properties of O-ethyl 2-(5-amino-2-bromo-4-fluorophenyl)ethanethioate?
O-ethyl 2-(5-amino-2-bromo-4-fluorophenyl)ethanethioate has a molecular weight of 292.17 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 2-(5-amino-2-bromo-4-fluorophenyl)ethanethioate is sourced from PubChem (CID 139689518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).