2-ethoxy-5-(2-propan-2-ylsulfanylacetyl)benzoic acid

C14H18O4S — CID 82052368

IUPAC2-ethoxy-5-(2-propan-2-ylsulfanylacetyl)benzoic acid
SMILESCCOc1ccc(C(=O)CSC(C)C)cc1C(=O)O
InChIInChI=1S/C14H18O4S/c1-4-18-13-6-5-10(7-11(13)14(16)17)12(15)8-19-9(2)3/h5-7,9H,4,8H2,1-3H3,(H,16,17)
InChIKeyODFHQFMJDDOSFP-UHFFFAOYSA-N
MW282.36 g/mol
LogP3.11
Rot. Bonds7

About 2-ethoxy-5-(2-propan-2-ylsulfanylacetyl)benzoic acid

2-ethoxy-5-(2-propan-2-ylsulfanylacetyl)benzoic acid (PubChem CID 82052368) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is 2-ethoxy-5-(2-propan-2-ylsulfanylacetyl)benzoic acid.

Molecular Properties

Compound Name2-ethoxy-5-(2-propan-2-ylsulfanylacetyl)benzoic acid
PubChem CID82052368
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Name2-ethoxy-5-(2-propan-2-ylsulfanylacetyl)benzoic acid
SMILESCCOc1ccc(C(=O)CSC(C)C)cc1C(=O)O
InChIInChI=1S/C14H18O4S/c1-4-18-13-6-5-10(7-11(13)14(16)17)12(15)8-19-9(2)3/h5-7,9H,4,8H2,1-3H3,(H,16,17)
InChIKeyODFHQFMJDDOSFP-UHFFFAOYSA-N
XLogP3.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethoxy-5-(2-propylsulfanylacetyl)benzoic acid
CID 82052395
1-(3,4-dimethoxyphenyl)-2-propan-2-ylsulfanylethanone
CID 65134393
1-(4-ethoxy-2,3-dimethylphenyl)-2-propan-2-ylsulfanylethanone
CID 82053698
2-ethoxy-5-propan-2-yloxybenzoic acid
CID 152600647
4-(2-hydroxypropoxy)benzene-1,3-dicarboxylic acid
CID 139699918
2-ethoxy-5-(hydroxymethyl)benzoic acid
CID 163697379
5-(3,4-diethoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 62934490
1-[5-methyl-2-(2-methylpropoxy)phenyl]-2-propan-2-ylsulfanylethanone
CID 82052022
2-methoxy-5-(2-phenylsulfanylacetyl)benzoic acid
CID 82052354
5-cyano-2-ethoxybenzoic acid
CID 51712745
1-(5-methyl-2-phenylmethoxyphenyl)-2-propan-2-ylsulfanylethanone
CID 82051831
2-(butan-2-ylamino)-1-(3,4-diethoxyphenyl)ethanone
CID 116556276

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-5-(2-propan-2-ylsulfanylacetyl)benzoic acid?
The IUPAC name of 2-ethoxy-5-(2-propan-2-ylsulfanylacetyl)benzoic acid (CID 82052368) is 2-ethoxy-5-(2-propan-2-ylsulfanylacetyl)benzoic acid.
What is the SMILES notation for 2-ethoxy-5-(2-propan-2-ylsulfanylacetyl)benzoic acid?
The canonical SMILES for 2-ethoxy-5-(2-propan-2-ylsulfanylacetyl)benzoic acid is CCOc1ccc(C(=O)CSC(C)C)cc1C(=O)O.
What is the InChIKey of 2-ethoxy-5-(2-propan-2-ylsulfanylacetyl)benzoic acid?
The InChIKey is ODFHQFMJDDOSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4S/c1-4-18-13-6-5-10(7-11(13)14(16)17)12(15)8-19-9(2)3/h5-7,9H,4,8H2,1-3H3,(H,16,17).
What are the key properties of 2-ethoxy-5-(2-propan-2-ylsulfanylacetyl)benzoic acid?
2-ethoxy-5-(2-propan-2-ylsulfanylacetyl)benzoic acid has a molecular weight of 282.36 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-5-(2-propan-2-ylsulfanylacetyl)benzoic acid is sourced from PubChem (CID 82052368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).