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

C12H13BrFNO2S — CID 139689956

IUPACO-ethyl 2-(5-acetamido-2-bromo-4-fluorophenyl)ethanethioate
SMILESCCOC(=S)Cc1cc(NC(C)=O)c(F)cc1Br
InChIInChI=1S/C12H13BrFNO2S/c1-3-17-12(18)5-8-4-11(15-7(2)16)10(14)6-9(8)13/h4,6H,3,5H2,1-2H3,(H,15,16)
InChIKeyABRTVDUEINDIMP-UHFFFAOYSA-N
MW334.21 g/mol
LogP3.45
Rot. Bonds4

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

O-ethyl 2-(5-acetamido-2-bromo-4-fluorophenyl)ethanethioate (PubChem CID 139689956) has the molecular formula C12H13BrFNO2S and a molecular weight of 334.21 g/mol. Its IUPAC name is O-ethyl 2-(5-acetamido-2-bromo-4-fluorophenyl)ethanethioate.

Molecular Properties

Compound NameO-ethyl 2-(5-acetamido-2-bromo-4-fluorophenyl)ethanethioate
PubChem CID139689956
Molecular FormulaC12H13BrFNO2S
Molecular Weight334.21 g/mol
Exact Mass332.98
IUPAC NameO-ethyl 2-(5-acetamido-2-bromo-4-fluorophenyl)ethanethioate
SMILESCCOC(=S)Cc1cc(NC(C)=O)c(F)cc1Br
InChIInChI=1S/C12H13BrFNO2S/c1-3-17-12(18)5-8-4-11(15-7(2)16)10(14)6-9(8)13/h4,6H,3,5H2,1-2H3,(H,15,16)
InChIKeyABRTVDUEINDIMP-UHFFFAOYSA-N
XLogP3.45
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze O-ethyl 2-(5-acetamido-2-bromo-4-fluorophenyl)ethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

O-propyl 2-[2-bromo-5-(butanoylamino)-4-fluorophenyl]ethanethioate
CID 139689897
O-ethyl 2-(5-amino-2-bromo-4-fluorophenyl)ethanethioate
CID 139689518
O-ethyl 2-[2-chloro-4-fluoro-5-(4-methylpentanoylamino)phenyl]ethanethioate
CID 139701546
ethyl N-(5-bromo-2,4-difluorophenyl)carbamate
CID 102855180
ethyl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate
CID 139689567
1-[2-bromo-4-fluoro-5-(iodoamino)phenyl]propan-2-one
CID 167079696
ethyl 2-(2-bromo-4-fluoro-5-methylphenyl)acetate
CID 171033782
N-(4-acetamido-2,5-difluorophenyl)acetamide
CID 176892585
ethyl 2-(2-bromo-4-fluoro-5-hydroxyphenyl)acetate
CID 59377674
propyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpropanoate
CID 139690057
ethyl N-[4-bromo-5-(ethylsulfonylamino)-2-fluorophenyl]carbamate
CID 11245619
ethyl 2-[2,4-diacetamido-5-(2-ethoxy-2-oxoethyl)phenyl]acetate
CID 2749627

Frequently Asked Questions

What is the IUPAC name of O-ethyl 2-(5-acetamido-2-bromo-4-fluorophenyl)ethanethioate?
The IUPAC name of O-ethyl 2-(5-acetamido-2-bromo-4-fluorophenyl)ethanethioate (CID 139689956) is O-ethyl 2-(5-acetamido-2-bromo-4-fluorophenyl)ethanethioate.
What is the SMILES notation for O-ethyl 2-(5-acetamido-2-bromo-4-fluorophenyl)ethanethioate?
The canonical SMILES for O-ethyl 2-(5-acetamido-2-bromo-4-fluorophenyl)ethanethioate is CCOC(=S)Cc1cc(NC(C)=O)c(F)cc1Br.
What is the InChIKey of O-ethyl 2-(5-acetamido-2-bromo-4-fluorophenyl)ethanethioate?
The InChIKey is ABRTVDUEINDIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO2S/c1-3-17-12(18)5-8-4-11(15-7(2)16)10(14)6-9(8)13/h4,6H,3,5H2,1-2H3,(H,15,16).
What are the key properties of O-ethyl 2-(5-acetamido-2-bromo-4-fluorophenyl)ethanethioate?
O-ethyl 2-(5-acetamido-2-bromo-4-fluorophenyl)ethanethioate has a molecular weight of 334.21 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 2-(5-acetamido-2-bromo-4-fluorophenyl)ethanethioate is sourced from PubChem (CID 139689956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).