O-methyl 2-[5-(butanoylamino)-2-chloro-4-fluorophenyl]ethanethioate

C13H15ClFNO2S — CID 139690212

IUPACO-methyl 2-[5-(butanoylamino)-2-chloro-4-fluorophenyl]ethanethioate
SMILESCCCC(=O)Nc1cc(CC(=S)OC)c(Cl)cc1F
InChIInChI=1S/C13H15ClFNO2S/c1-3-4-12(17)16-11-5-8(6-13(19)18-2)9(14)7-10(11)15/h5,7H,3-4,6H2,1-2H3,(H,16,17)
InChIKeySDTISBSFKBKPAF-UHFFFAOYSA-N
MW303.79 g/mol
LogP3.73
Rot. Bonds5

About O-methyl 2-[5-(butanoylamino)-2-chloro-4-fluorophenyl]ethanethioate

O-methyl 2-[5-(butanoylamino)-2-chloro-4-fluorophenyl]ethanethioate (PubChem CID 139690212) has the molecular formula C13H15ClFNO2S and a molecular weight of 303.79 g/mol. Its IUPAC name is O-methyl 2-[5-(butanoylamino)-2-chloro-4-fluorophenyl]ethanethioate.

Molecular Properties

Compound NameO-methyl 2-[5-(butanoylamino)-2-chloro-4-fluorophenyl]ethanethioate
PubChem CID139690212
Molecular FormulaC13H15ClFNO2S
Molecular Weight303.79 g/mol
Exact Mass303.05
IUPAC NameO-methyl 2-[5-(butanoylamino)-2-chloro-4-fluorophenyl]ethanethioate
SMILESCCCC(=O)Nc1cc(CC(=S)OC)c(Cl)cc1F
InChIInChI=1S/C13H15ClFNO2S/c1-3-4-12(17)16-11-5-8(6-13(19)18-2)9(14)7-10(11)15/h5,7H,3-4,6H2,1-2H3,(H,16,17)
InChIKeySDTISBSFKBKPAF-UHFFFAOYSA-N
XLogP3.73
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze O-methyl 2-[5-(butanoylamino)-2-chloro-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-propan-2-yl 2-[2-chloro-4-fluoro-5-(hexanoylamino)phenyl]ethanethioate
CID 139701714
O-propan-2-yl 2-[2-chloro-4-fluoro-5-(pentanoylamino)phenyl]ethanethioate
CID 139701644
O-ethyl 2-[2-chloro-4-fluoro-5-(4-methylpentanoylamino)phenyl]ethanethioate
CID 139701546
O-propyl 2-[2-bromo-5-(butanoylamino)-4-fluorophenyl]ethanethioate
CID 139689897
O-propan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]ethanethioate
CID 139689738
O-tert-butyl 2-[2-chloro-5-(2,2-dimethylbutanoylamino)-4-fluorophenyl]ethanethioate
CID 139701581
methyl 2-[5-(butanoylamino)-2-chloro-4-fluorophenyl]sulfanyl-3-methylbutanoate
CID 139689805
O-butyl 2-[2-chloro-5-(2,2-dimethylbutanoylamino)-4-fluorophenyl]ethanethioate
CID 139701503
O-propan-2-yl 2-[2-chloro-5-(2,3-dimethylbutanoylamino)-4-fluorophenyl]ethanethioate
CID 139701655
methyl 2-[2-chloro-4-fluoro-5-(pentanoylamino)phenyl]sulfanylpropanoate
CID 139701599
N-(5-bromo-2-fluorophenyl)butanamide
CID 63938679
N-(4-chloro-2-fluorophenyl)dodecanamide
CID 4598315

Frequently Asked Questions

What is the IUPAC name of O-methyl 2-[5-(butanoylamino)-2-chloro-4-fluorophenyl]ethanethioate?
The IUPAC name of O-methyl 2-[5-(butanoylamino)-2-chloro-4-fluorophenyl]ethanethioate (CID 139690212) is O-methyl 2-[5-(butanoylamino)-2-chloro-4-fluorophenyl]ethanethioate.
What is the SMILES notation for O-methyl 2-[5-(butanoylamino)-2-chloro-4-fluorophenyl]ethanethioate?
The canonical SMILES for O-methyl 2-[5-(butanoylamino)-2-chloro-4-fluorophenyl]ethanethioate is CCCC(=O)Nc1cc(CC(=S)OC)c(Cl)cc1F.
What is the InChIKey of O-methyl 2-[5-(butanoylamino)-2-chloro-4-fluorophenyl]ethanethioate?
The InChIKey is SDTISBSFKBKPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO2S/c1-3-4-12(17)16-11-5-8(6-13(19)18-2)9(14)7-10(11)15/h5,7H,3-4,6H2,1-2H3,(H,16,17).
What are the key properties of O-methyl 2-[5-(butanoylamino)-2-chloro-4-fluorophenyl]ethanethioate?
O-methyl 2-[5-(butanoylamino)-2-chloro-4-fluorophenyl]ethanethioate has a molecular weight of 303.79 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl 2-[5-(butanoylamino)-2-chloro-4-fluorophenyl]ethanethioate is sourced from PubChem (CID 139690212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).