methyl 3-(2-fluoro-4-methylsulfanylanilino)-3-oxopropanoate

C11H12FNO3S — CID 67234589

IUPACmethyl 3-(2-fluoro-4-methylsulfanylanilino)-3-oxopropanoate
SMILESCOC(=O)CC(=O)Nc1ccc(SC)cc1F
InChIInChI=1S/C11H12FNO3S/c1-16-11(15)6-10(14)13-9-4-3-7(17-2)5-8(9)12/h3-5H,6H2,1-2H3,(H,13,14)
InChIKeyVTQMCPHJVGNXMQ-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.05
Rot. Bonds4

About methyl 3-(2-fluoro-4-methylsulfanylanilino)-3-oxopropanoate

methyl 3-(2-fluoro-4-methylsulfanylanilino)-3-oxopropanoate (PubChem CID 67234589) has the molecular formula C11H12FNO3S and a molecular weight of 257.29 g/mol. Its IUPAC name is methyl 3-(2-fluoro-4-methylsulfanylanilino)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(2-fluoro-4-methylsulfanylanilino)-3-oxopropanoate
PubChem CID67234589
Molecular FormulaC11H12FNO3S
Molecular Weight257.29 g/mol
Exact Mass257.05
IUPAC Namemethyl 3-(2-fluoro-4-methylsulfanylanilino)-3-oxopropanoate
SMILESCOC(=O)CC(=O)Nc1ccc(SC)cc1F
InChIInChI=1S/C11H12FNO3S/c1-16-11(15)6-10(14)13-9-4-3-7(17-2)5-8(9)12/h3-5H,6H2,1-2H3,(H,13,14)
InChIKeyVTQMCPHJVGNXMQ-UHFFFAOYSA-N
XLogP2.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 3-(2-fluoro-4-methylsulfanylanilino)-3-oxopropanoate 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

4'-(Methylthio)acetanilide
CID 289475
S-(4-acetamidophenyl) ethanethioate
CID 247471
ethyl 3-oxo-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate
CID 3749252
N-[4-(methylthio)phenyl]-3-oxobutanamide
CID 765667
2-(4-acetamidophenyl)sulfanylacetic Acid
CID 3761687
[2-[4-(Difluoromethylsulfanyl)anilino]-2-oxoethyl] acetate
CID 2387371
N-{4-[(difluoromethyl)sulfanyl]phenyl}acetamide
CID 1805066
N-[4-(Trifluoromethylthio)phenyl]acetamide
CID 880910
Methyl 3-{[4-(acetylamino)phenyl]sulfonyl}propanoate
CID 2054793
2,2,2-trifluoro-N-(4-methylsulphanylphenyl)acetamide
CID 266341
Methyl {4-[(difluoromethyl)thio]phenyl}carbamate
CID 1335186
2-[[4-(Difluoromethylsulfanyl)phenyl]carbamoyl]-2-ethylbutanoic acid
CID 2354165

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-fluoro-4-methylsulfanylanilino)-3-oxopropanoate?
The IUPAC name of methyl 3-(2-fluoro-4-methylsulfanylanilino)-3-oxopropanoate (CID 67234589) is methyl 3-(2-fluoro-4-methylsulfanylanilino)-3-oxopropanoate.
What is the SMILES notation for methyl 3-(2-fluoro-4-methylsulfanylanilino)-3-oxopropanoate?
The canonical SMILES for methyl 3-(2-fluoro-4-methylsulfanylanilino)-3-oxopropanoate is COC(=O)CC(=O)Nc1ccc(SC)cc1F.
What is the InChIKey of methyl 3-(2-fluoro-4-methylsulfanylanilino)-3-oxopropanoate?
The InChIKey is VTQMCPHJVGNXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO3S/c1-16-11(15)6-10(14)13-9-4-3-7(17-2)5-8(9)12/h3-5H,6H2,1-2H3,(H,13,14).
What are the key properties of methyl 3-(2-fluoro-4-methylsulfanylanilino)-3-oxopropanoate?
methyl 3-(2-fluoro-4-methylsulfanylanilino)-3-oxopropanoate has a molecular weight of 257.29 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-fluoro-4-methylsulfanylanilino)-3-oxopropanoate is sourced from PubChem (CID 67234589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).