2-(2-ethoxycarbonyl-6-ethylsulfanylphenyl)acetic acid

C13H16O4S — CID 91876296

IUPAC2-(2-ethoxycarbonyl-6-ethylsulfanylphenyl)acetic acid
SMILESCCOC(=O)c1cccc(SCC)c1CC(=O)O
InChIInChI=1S/C13H16O4S/c1-3-17-13(16)9-6-5-7-11(18-4-2)10(9)8-12(14)15/h5-7H,3-4,8H2,1-2H3,(H,14,15)
InChIKeyABJVYNHVJGKOPI-UHFFFAOYSA-N
MW268.33 g/mol
LogP2.60
Rot. Bonds6

About 2-(2-ethoxycarbonyl-6-ethylsulfanylphenyl)acetic acid

2-(2-ethoxycarbonyl-6-ethylsulfanylphenyl)acetic acid (PubChem CID 91876296) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is 2-(2-ethoxycarbonyl-6-ethylsulfanylphenyl)acetic acid.

Molecular Properties

Compound Name2-(2-ethoxycarbonyl-6-ethylsulfanylphenyl)acetic acid
PubChem CID91876296
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name2-(2-ethoxycarbonyl-6-ethylsulfanylphenyl)acetic acid
SMILESCCOC(=O)c1cccc(SCC)c1CC(=O)O
InChIInChI=1S/C13H16O4S/c1-3-17-13(16)9-6-5-7-11(18-4-2)10(9)8-12(14)15/h5-7H,3-4,8H2,1-2H3,(H,14,15)
InChIKeyABJVYNHVJGKOPI-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-ethylsulfanyl-2-iodobenzoate
CID 91876292
ethyl 2-(3-chloro-2-oxopropyl)-3-(trifluoromethylsulfanyl)benzoate
CID 134640873
ethyl 3-ethyl-2-hydroxybenzoate
CID 101432634
ethyl 2-bromo-3-methylsulfanylbenzoate
CID 91880914
ethyl 2-ethyl-3-(2-phenylethyl)benzoate
CID 118039726
ethyl 3-(1-chloro-2-oxopropyl)-2-ethylbenzoate
CID 134645099
ethyl 3-(aminomethyl)-2-hydroxybenzoate
CID 117275304
ethyl 2-ethylsulfanyl-4-fluorobenzoate
CID 91875883
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658568
3-(2-ethoxy-6-ethoxycarbonylphenyl)propanoic acid
CID 134644738
acetic acid;ethyl 2-ethylbenzoate
CID 162337312
3-(3-ethoxycarbonyl-2-methylsulfanylphenyl)propanoic acid
CID 134642602

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxycarbonyl-6-ethylsulfanylphenyl)acetic acid?
The IUPAC name of 2-(2-ethoxycarbonyl-6-ethylsulfanylphenyl)acetic acid (CID 91876296) is 2-(2-ethoxycarbonyl-6-ethylsulfanylphenyl)acetic acid.
What is the SMILES notation for 2-(2-ethoxycarbonyl-6-ethylsulfanylphenyl)acetic acid?
The canonical SMILES for 2-(2-ethoxycarbonyl-6-ethylsulfanylphenyl)acetic acid is CCOC(=O)c1cccc(SCC)c1CC(=O)O.
What is the InChIKey of 2-(2-ethoxycarbonyl-6-ethylsulfanylphenyl)acetic acid?
The InChIKey is ABJVYNHVJGKOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S/c1-3-17-13(16)9-6-5-7-11(18-4-2)10(9)8-12(14)15/h5-7H,3-4,8H2,1-2H3,(H,14,15).
What are the key properties of 2-(2-ethoxycarbonyl-6-ethylsulfanylphenyl)acetic acid?
2-(2-ethoxycarbonyl-6-ethylsulfanylphenyl)acetic 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 2-(2-ethoxycarbonyl-6-ethylsulfanylphenyl)acetic acid is sourced from PubChem (CID 91876296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).