2,4-diethyl-3-ethylsulfanylbenzoic acid

C13H18O2S — CID 125468277

IUPAC2,4-diethyl-3-ethylsulfanylbenzoic acid
SMILESCCSc1c(CC)ccc(C(=O)O)c1CC
InChIInChI=1S/C13H18O2S/c1-4-9-7-8-11(13(14)15)10(5-2)12(9)16-6-3/h7-8H,4-6H2,1-3H3,(H,14,15)
InChIKeyOKPNZUXAXJTEPH-UHFFFAOYSA-N
MW238.35 g/mol
LogP3.62
Rot. Bonds5

About 2,4-diethyl-3-ethylsulfanylbenzoic acid

2,4-diethyl-3-ethylsulfanylbenzoic acid (PubChem CID 125468277) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is 2,4-diethyl-3-ethylsulfanylbenzoic acid.

Molecular Properties

Compound Name2,4-diethyl-3-ethylsulfanylbenzoic acid
PubChem CID125468277
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name2,4-diethyl-3-ethylsulfanylbenzoic acid
SMILESCCSc1c(CC)ccc(C(=O)O)c1CC
InChIInChI=1S/C13H18O2S/c1-4-9-7-8-11(13(14)15)10(5-2)12(9)16-6-3/h7-8H,4-6H2,1-3H3,(H,14,15)
InChIKeyOKPNZUXAXJTEPH-UHFFFAOYSA-N
XLogP3.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-ethyl-3-ethylsulfanyl-4-(trichloromethyl)benzoic acid
CID 125496874
2,4-diethyl-3-methylsulfonylbenzoic acid
CID 125468470
2-ethyl-3-(hydroxymethyl)benzoic acid
CID 141102852
2,3-diethyl-4-hydroxybenzoic acid
CID 66720477
1-ethylnaphthalene-2-carboxylic acid
CID 22762218
4-chloro-3-ethylsulfanyl-2-methylbenzoic acid
CID 66739177
2-ethyl-3,4-dimethylbenzoic acid
CID 58433951
4,6-diethyl-5-(hydroxymethyl)benzene-1,3-dicarboxylic acid
CID 172833570
3-borono-2-ethylbenzoic acid
CID 69482595
2-ethyl-4-methylbenzene-1,3-dicarboxylic acid
CID 150018271
3-ethylsulfanyl-2-methyl-4-(trichloromethyl)benzoic acid
CID 125497287
2-ethyl-4-methyl-3-methylsulfonylbenzoic acid
CID 125468180

Frequently Asked Questions

What is the IUPAC name of 2,4-diethyl-3-ethylsulfanylbenzoic acid?
The IUPAC name of 2,4-diethyl-3-ethylsulfanylbenzoic acid (CID 125468277) is 2,4-diethyl-3-ethylsulfanylbenzoic acid.
What is the SMILES notation for 2,4-diethyl-3-ethylsulfanylbenzoic acid?
The canonical SMILES for 2,4-diethyl-3-ethylsulfanylbenzoic acid is CCSc1c(CC)ccc(C(=O)O)c1CC.
What is the InChIKey of 2,4-diethyl-3-ethylsulfanylbenzoic acid?
The InChIKey is OKPNZUXAXJTEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-4-9-7-8-11(13(14)15)10(5-2)12(9)16-6-3/h7-8H,4-6H2,1-3H3,(H,14,15).
What are the key properties of 2,4-diethyl-3-ethylsulfanylbenzoic acid?
2,4-diethyl-3-ethylsulfanylbenzoic acid has a molecular weight of 238.35 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diethyl-3-ethylsulfanylbenzoic acid is sourced from PubChem (CID 125468277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).