3-(3-ethoxycarbonyl-2-methylsulfanylphenyl)propanoic acid

C13H16O4S — CID 134642602

IUPAC3-(3-ethoxycarbonyl-2-methylsulfanylphenyl)propanoic acid
SMILESCCOC(=O)c1cccc(CCC(=O)O)c1SC
InChIInChI=1S/C13H16O4S/c1-3-17-13(16)10-6-4-5-9(12(10)18-2)7-8-11(14)15/h4-6H,3,7-8H2,1-2H3,(H,14,15)
InChIKeyLDZJHCJBUQYUCT-UHFFFAOYSA-N
MW268.33 g/mol
LogP2.60
Rot. Bonds6

About 3-(3-ethoxycarbonyl-2-methylsulfanylphenyl)propanoic acid

3-(3-ethoxycarbonyl-2-methylsulfanylphenyl)propanoic acid (PubChem CID 134642602) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is 3-(3-ethoxycarbonyl-2-methylsulfanylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(3-ethoxycarbonyl-2-methylsulfanylphenyl)propanoic acid
PubChem CID134642602
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name3-(3-ethoxycarbonyl-2-methylsulfanylphenyl)propanoic acid
SMILESCCOC(=O)c1cccc(CCC(=O)O)c1SC
InChIInChI=1S/C13H16O4S/c1-3-17-13(16)10-6-4-5-9(12(10)18-2)7-8-11(14)15/h4-6H,3,7-8H2,1-2H3,(H,14,15)
InChIKeyLDZJHCJBUQYUCT-UHFFFAOYSA-N
XLogP2.60
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(3-bromopropyl)-2-methylsulfanylbenzoate
CID 134644992
3-(3-ethoxycarbonyl-2-nitrophenyl)propanoic acid
CID 134644332
3-[3-ethoxycarbonyl-2-(trifluoromethoxy)phenyl]propanoic acid
CID 134640979
3-[3-(bromomethyl)-2-ethoxycarbonylphenyl]propanoic acid
CID 134648712
3-(2-ethoxy-6-ethoxycarbonylphenyl)propanoic acid
CID 134644738
ethyl 2-ethyl-3-(2-phenylethyl)benzoate
CID 118039726
ethyl 2-amino-3-propylbenzoate
CID 60835647
ethyl 3,4-dimethyl-2-methylsulfanylbenzoate
CID 18978007
carbonic acid;ethyl 2-propylbenzoate
CID 174721035
3-(3-ethoxycarbonyl-4-methylphenyl)propanoic acid
CID 134633483
ethyl 3-ethyl-2-hydroxybenzoate
CID 101432634
acetic acid;ethyl 2-ethylbenzoate
CID 162337312

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxycarbonyl-2-methylsulfanylphenyl)propanoic acid?
The IUPAC name of 3-(3-ethoxycarbonyl-2-methylsulfanylphenyl)propanoic acid (CID 134642602) is 3-(3-ethoxycarbonyl-2-methylsulfanylphenyl)propanoic acid.
What is the SMILES notation for 3-(3-ethoxycarbonyl-2-methylsulfanylphenyl)propanoic acid?
The canonical SMILES for 3-(3-ethoxycarbonyl-2-methylsulfanylphenyl)propanoic acid is CCOC(=O)c1cccc(CCC(=O)O)c1SC.
What is the InChIKey of 3-(3-ethoxycarbonyl-2-methylsulfanylphenyl)propanoic acid?
The InChIKey is LDZJHCJBUQYUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S/c1-3-17-13(16)10-6-4-5-9(12(10)18-2)7-8-11(14)15/h4-6H,3,7-8H2,1-2H3,(H,14,15).
What are the key properties of 3-(3-ethoxycarbonyl-2-methylsulfanylphenyl)propanoic acid?
3-(3-ethoxycarbonyl-2-methylsulfanylphenyl)propanoic acid has a molecular weight of 268.33 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxycarbonyl-2-methylsulfanylphenyl)propanoic acid is sourced from PubChem (CID 134642602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).