(E)-3-[3-fluoro-4-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-enoic acid

C14H18FNO2S — CID 112663960

IUPAC(E)-3-[3-fluoro-4-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCSCCN(C)Cc1ccc(/C=C/C(=O)O)cc1F
InChIInChI=1S/C14H18FNO2S/c1-16(7-8-19-2)10-12-5-3-11(9-13(12)15)4-6-14(17)18/h3-6,9H,7-8,10H2,1-2H3,(H,17,18)/b6-4+
InChIKeyWVGDKJCZUHLDNM-GQCTYLIASA-N
MW283.37 g/mol
LogP2.72
Rot. Bonds7

About (E)-3-[3-fluoro-4-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-enoic acid

(E)-3-[3-fluoro-4-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-enoic acid (PubChem CID 112663960) has the molecular formula C14H18FNO2S and a molecular weight of 283.37 g/mol. Its IUPAC name is (E)-3-[3-fluoro-4-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-fluoro-4-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-enoic acid
PubChem CID112663960
Molecular FormulaC14H18FNO2S
Molecular Weight283.37 g/mol
Exact Mass283.10
IUPAC Name(E)-3-[3-fluoro-4-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCSCCN(C)Cc1ccc(/C=C/C(=O)O)cc1F
InChIInChI=1S/C14H18FNO2S/c1-16(7-8-19-2)10-12-5-3-11(9-13(12)15)4-6-14(17)18/h3-6,9H,7-8,10H2,1-2H3,(H,17,18)/b6-4+
InChIKeyWVGDKJCZUHLDNM-GQCTYLIASA-N
XLogP2.72
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[3-fluoro-4-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-enoic acid 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

(E)-3-[3-fluoro-4-[methyl(2-methylsulfanylethyl)amino]phenyl]prop-2-enoic acid
CID 112662454
(E)-3-[3-fluoro-4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 115987116
(E)-3-[3-fluoro-5-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 112663961
3-[3-fluoro-4-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76908168
(E)-3-[3-fluoro-4-(methoxymethyl)phenyl]prop-2-enoic acid
CID 82239068
3-[3-fluoro-4-(2-hydroxyethylsulfanylmethyl)phenyl]prop-2-enoic acid
CID 54974643
(E)-3-[3-fluoro-4-(3-methylsulfanylpropylsulfamoyl)phenyl]prop-2-enoic acid
CID 116529913
(E)-3-[4-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]prop-2-enoic acid
CID 55226773
3-[3-fluoro-4-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 112663926
3-[4-fluoro-3-(3-methylsulfanylpropylcarbamoyl)phenyl]prop-2-enoic acid
CID 76996669
(E)-3-[2-fluoro-4-[methyl(2-methylsulfanylethyl)carbamoyl]phenyl]prop-2-enoic acid
CID 115987014
(E)-3-[3-fluoro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 115383364

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-fluoro-4-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-fluoro-4-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-enoic acid (CID 112663960) is (E)-3-[3-fluoro-4-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-fluoro-4-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-fluoro-4-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-enoic acid is CSCCN(C)Cc1ccc(/C=C/C(=O)O)cc1F.
What is the InChIKey of (E)-3-[3-fluoro-4-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-enoic acid?
The InChIKey is WVGDKJCZUHLDNM-GQCTYLIASA-N. The full InChI is InChI=1S/C14H18FNO2S/c1-16(7-8-19-2)10-12-5-3-11(9-13(12)15)4-6-14(17)18/h3-6,9H,7-8,10H2,1-2H3,(H,17,18)/b6-4+.
What are the key properties of (E)-3-[3-fluoro-4-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-enoic acid?
(E)-3-[3-fluoro-4-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-enoic acid has a molecular weight of 283.37 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-fluoro-4-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 112663960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).