2-ethoxycarbonyl-4-ethylsulfanylbenzoic acid

C12H14O4S — CID 91876309

IUPAC2-ethoxycarbonyl-4-ethylsulfanylbenzoic acid
SMILESCCOC(=O)c1cc(SCC)ccc1C(=O)O
InChIInChI=1S/C12H14O4S/c1-3-16-12(15)10-7-8(17-4-2)5-6-9(10)11(13)14/h5-7H,3-4H2,1-2H3,(H,13,14)
InChIKeyNWEIJEFACIHILP-UHFFFAOYSA-N
MW254.31 g/mol
LogP2.67
Rot. Bonds5

About 2-ethoxycarbonyl-4-ethylsulfanylbenzoic acid

2-ethoxycarbonyl-4-ethylsulfanylbenzoic acid (PubChem CID 91876309) has the molecular formula C12H14O4S and a molecular weight of 254.31 g/mol. Its IUPAC name is 2-ethoxycarbonyl-4-ethylsulfanylbenzoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-4-ethylsulfanylbenzoic acid
PubChem CID91876309
Molecular FormulaC12H14O4S
Molecular Weight254.31 g/mol
Exact Mass254.06
IUPAC Name2-ethoxycarbonyl-4-ethylsulfanylbenzoic acid
SMILESCCOC(=O)c1cc(SCC)ccc1C(=O)O
InChIInChI=1S/C12H14O4S/c1-3-16-12(15)10-7-8(17-4-2)5-6-9(10)11(13)14/h5-7H,3-4H2,1-2H3,(H,13,14)
InChIKeyNWEIJEFACIHILP-UHFFFAOYSA-N
XLogP2.67
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-ethylsulfanyl-2-methylbenzoate
CID 91876396
ethyl 4-ethylsulfanyl-2-hydroxybenzoate
CID 91876432
ethyl 2-bromo-5-ethylsulfanylbenzoate
CID 91876306
ethyl 4-ethylsulfanyl-2-methoxybenzoate
CID 91876131
5-ethylsulfanyl-2-methoxycarbonylbenzoic acid
CID 91876166
2-ethoxycarbonyl-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878765
5-ethylsulfanyl-2-methoxybenzoic acid;methanamine
CID 166157652
2-ethoxycarbonyl-5-(4-methoxyphenyl)sulfanylbenzoic acid
CID 91879093
4,8-bis(ethoxycarbonyl)naphthalene-1,5-dicarboxylic acid
CID 54479928
4-(1-bromo-2-oxopropyl)-2-ethoxycarbonylbenzoic acid
CID 134643728
2-(3-chloro-4-ethoxycarbonylphenyl)sulfanylacetic acid
CID 12993801
5-[4-(carboxymethyl)phenyl]sulfanyl-2-ethoxycarbonylbenzoic acid
CID 91879258

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-4-ethylsulfanylbenzoic acid?
The IUPAC name of 2-ethoxycarbonyl-4-ethylsulfanylbenzoic acid (CID 91876309) is 2-ethoxycarbonyl-4-ethylsulfanylbenzoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-4-ethylsulfanylbenzoic acid?
The canonical SMILES for 2-ethoxycarbonyl-4-ethylsulfanylbenzoic acid is CCOC(=O)c1cc(SCC)ccc1C(=O)O.
What is the InChIKey of 2-ethoxycarbonyl-4-ethylsulfanylbenzoic acid?
The InChIKey is NWEIJEFACIHILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4S/c1-3-16-12(15)10-7-8(17-4-2)5-6-9(10)11(13)14/h5-7H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 2-ethoxycarbonyl-4-ethylsulfanylbenzoic acid?
2-ethoxycarbonyl-4-ethylsulfanylbenzoic acid has a molecular weight of 254.31 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-4-ethylsulfanylbenzoic acid is sourced from PubChem (CID 91876309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).