(E)-3-[3-fluoro-4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]phenyl]prop-2-enoic acid

C15H20FNO2S — CID 115987116

IUPAC(E)-3-[3-fluoro-4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCSCC(C)N(C)Cc1ccc(/C=C/C(=O)O)cc1F
InChIInChI=1S/C15H20FNO2S/c1-11(10-20-3)17(2)9-13-6-4-12(8-14(13)16)5-7-15(18)19/h4-8,11H,9-10H2,1-3H3,(H,18,19)/b7-5+
InChIKeyUHBOFYUDWPXOMQ-FNORWQNLSA-N
MW297.40 g/mol
LogP3.11
Rot. Bonds7

About (E)-3-[3-fluoro-4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]phenyl]prop-2-enoic acid

(E)-3-[3-fluoro-4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]phenyl]prop-2-enoic acid (PubChem CID 115987116) has the molecular formula C15H20FNO2S and a molecular weight of 297.40 g/mol. Its IUPAC name is (E)-3-[3-fluoro-4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-fluoro-4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]phenyl]prop-2-enoic acid
PubChem CID115987116
Molecular FormulaC15H20FNO2S
Molecular Weight297.40 g/mol
Exact Mass297.12
IUPAC Name(E)-3-[3-fluoro-4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCSCC(C)N(C)Cc1ccc(/C=C/C(=O)O)cc1F
InChIInChI=1S/C15H20FNO2S/c1-11(10-20-3)17(2)9-13-6-4-12(8-14(13)16)5-7-15(18)19/h4-8,11H,9-10H2,1-3H3,(H,18,19)/b7-5+
InChIKeyUHBOFYUDWPXOMQ-FNORWQNLSA-N
XLogP3.11
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-fluoro-4-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 112663960
(E)-3-[4-(butan-2-yloxymethyl)-3-fluorophenyl]prop-2-enoic acid
CID 109375600
3-[3-fluoro-4-(2-methylpropoxymethyl)phenyl]prop-2-enoic acid
CID 54974637
(E)-3-[3-fluoro-4-(methoxymethyl)phenyl]prop-2-enoic acid
CID 82239068
3-[3-fluoro-4-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76908168
(E)-3-[3-fluoro-4-[methyl(2-methylsulfanylethyl)amino]phenyl]prop-2-enoic acid
CID 112662454
3-[4-[bis(2-methylpropyl)amino]-3-fluorophenyl]prop-2-enoic acid
CID 76998002
3-[3-fluoro-4-(2-hydroxyethylsulfanylmethyl)phenyl]prop-2-enoic acid
CID 54974643
3-[(2,4-difluorophenyl)methyl-methylamino]butanoic acid
CID 117042209
(E)-3-(4-butan-2-yloxy-3-fluorophenyl)prop-2-enoic acid
CID 107692302
3-[3-fluoro-4-[[methyl(propan-2-yl)sulfamoyl]amino]phenyl]prop-2-enoic acid
CID 76906743
(E)-3-[6-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 115987037

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-fluoro-4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-fluoro-4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]phenyl]prop-2-enoic acid (CID 115987116) is (E)-3-[3-fluoro-4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-fluoro-4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-fluoro-4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]phenyl]prop-2-enoic acid is CSCC(C)N(C)Cc1ccc(/C=C/C(=O)O)cc1F.
What is the InChIKey of (E)-3-[3-fluoro-4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]phenyl]prop-2-enoic acid?
The InChIKey is UHBOFYUDWPXOMQ-FNORWQNLSA-N. The full InChI is InChI=1S/C15H20FNO2S/c1-11(10-20-3)17(2)9-13-6-4-12(8-14(13)16)5-7-15(18)19/h4-8,11H,9-10H2,1-3H3,(H,18,19)/b7-5+.
What are the key properties of (E)-3-[3-fluoro-4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]phenyl]prop-2-enoic acid?
(E)-3-[3-fluoro-4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]phenyl]prop-2-enoic acid has a molecular weight of 297.40 g/mol, XLogP of 3.11, 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(1-methylsulfanylpropan-2-yl)amino]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 115987116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).