2-ethoxy-3-(4-pent-2-enylsulfanylphenyl)propanoic acid

C16H22O3S — CID 141066357

IUPAC2-ethoxy-3-(4-pent-2-enylsulfanylphenyl)propanoic acid
SMILESCCC=CCSc1ccc(CC(OCC)C(=O)O)cc1
InChIInChI=1S/C16H22O3S/c1-3-5-6-11-20-14-9-7-13(8-10-14)12-15(16(17)18)19-4-2/h5-10,15H,3-4,11-12H2,1-2H3,(H,17,18)
InChIKeyKQPPLWWTRAPRMI-UHFFFAOYSA-N
MW294.42 g/mol
LogP3.78
Rot. Bonds9

About 2-ethoxy-3-(4-pent-2-enylsulfanylphenyl)propanoic acid

2-ethoxy-3-(4-pent-2-enylsulfanylphenyl)propanoic acid (PubChem CID 141066357) has the molecular formula C16H22O3S and a molecular weight of 294.42 g/mol. Its IUPAC name is 2-ethoxy-3-(4-pent-2-enylsulfanylphenyl)propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-(4-pent-2-enylsulfanylphenyl)propanoic acid
PubChem CID141066357
Molecular FormulaC16H22O3S
Molecular Weight294.42 g/mol
Exact Mass294.13
IUPAC Name2-ethoxy-3-(4-pent-2-enylsulfanylphenyl)propanoic acid
SMILESCCC=CCSc1ccc(CC(OCC)C(=O)O)cc1
InChIInChI=1S/C16H22O3S/c1-3-5-6-11-20-14-9-7-13(8-10-14)12-15(16(17)18)19-4-2/h5-10,15H,3-4,11-12H2,1-2H3,(H,17,18)
InChIKeyKQPPLWWTRAPRMI-UHFFFAOYSA-N
XLogP3.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Phenyl-2-(3-sulfanylpropanoyloxy)propanoic acid
CID 13687301
Benzeneacetic acid, 4-((1-methylethyl)thio)-
CID 198975
(2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-3-phenylpropanoic acid
CID 11777811
(2S)-3-phenyl-2-(3-sulfanylpropanoyloxy)propanoic acid
CID 13687302
Ethyl (4-(methylthio)phenyl)acetate
CID 10512649
2-(4-(Ethylsulfanyl)phenyl)acetic acid
CID 5210553
2-[4-(2-Ethoxy-1-hydroxy-2-oxoethyl)-3-fluorophenyl]sulfanylacetic acid
CID 11098182
methyl (2R)-2-[(4-fluorophenyl)methyl]-3-(4-fluorophenyl)sulfanyl-2-hydroxypropanoate
CID 68022861
methyl (2R)-2-[(3,5-difluorophenyl)methyl]-3-(4-fluorophenyl)sulfanyl-2-hydroxypropanoate
CID 68022872
methyl (2R)-2-benzyl-3-(4-fluorophenyl)sulfanyl-2-hydroxypropanoate
CID 68022879
2-Phenylacetic acid;3,3,3-trifluoro-2-methoxy-2-phenylsulfanylpropanoic acid
CID 69677306
2-Ethoxy-2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid
CID 83224046

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-(4-pent-2-enylsulfanylphenyl)propanoic acid?
The IUPAC name of 2-ethoxy-3-(4-pent-2-enylsulfanylphenyl)propanoic acid (CID 141066357) is 2-ethoxy-3-(4-pent-2-enylsulfanylphenyl)propanoic acid.
What is the SMILES notation for 2-ethoxy-3-(4-pent-2-enylsulfanylphenyl)propanoic acid?
The canonical SMILES for 2-ethoxy-3-(4-pent-2-enylsulfanylphenyl)propanoic acid is CCC=CCSc1ccc(CC(OCC)C(=O)O)cc1.
What is the InChIKey of 2-ethoxy-3-(4-pent-2-enylsulfanylphenyl)propanoic acid?
The InChIKey is KQPPLWWTRAPRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3S/c1-3-5-6-11-20-14-9-7-13(8-10-14)12-15(16(17)18)19-4-2/h5-10,15H,3-4,11-12H2,1-2H3,(H,17,18).
What are the key properties of 2-ethoxy-3-(4-pent-2-enylsulfanylphenyl)propanoic acid?
2-ethoxy-3-(4-pent-2-enylsulfanylphenyl)propanoic acid has a molecular weight of 294.42 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-(4-pent-2-enylsulfanylphenyl)propanoic acid is sourced from PubChem (CID 141066357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).