4-methyl-3-(2-propylsulfanylacetyl)benzoic acid

C13H16O3S — CID 82052231

IUPAC4-methyl-3-(2-propylsulfanylacetyl)benzoic acid
SMILESCCCSCC(=O)c1cc(C(=O)O)ccc1C
InChIInChI=1S/C13H16O3S/c1-3-6-17-8-12(14)11-7-10(13(15)16)5-4-9(11)2/h4-5,7H,3,6,8H2,1-2H3,(H,15,16)
InChIKeyWTHQQHBUIXYLDW-UHFFFAOYSA-N
MW252.33 g/mol
LogP3.02
Rot. Bonds6

About 4-methyl-3-(2-propylsulfanylacetyl)benzoic acid

4-methyl-3-(2-propylsulfanylacetyl)benzoic acid (PubChem CID 82052231) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is 4-methyl-3-(2-propylsulfanylacetyl)benzoic acid.

Molecular Properties

Compound Name4-methyl-3-(2-propylsulfanylacetyl)benzoic acid
PubChem CID82052231
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Name4-methyl-3-(2-propylsulfanylacetyl)benzoic acid
SMILESCCCSCC(=O)c1cc(C(=O)O)ccc1C
InChIInChI=1S/C13H16O3S/c1-3-6-17-8-12(14)11-7-10(13(15)16)5-4-9(11)2/h4-5,7H,3,6,8H2,1-2H3,(H,15,16)
InChIKeyWTHQQHBUIXYLDW-UHFFFAOYSA-N
XLogP3.02
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-methyl-3-(3-propan-2-ylsulfanylpropanoyl)benzoic acid
CID 82052206
2-ethoxy-5-(2-propylsulfanylacetyl)benzoic acid
CID 82052395
3-(3-chloropropanoyl)-4-methylbenzoic acid
CID 82052204
1-(4-methylnaphthalen-1-yl)-2-propylsulfanylethanone
CID 82050973
1-(2,5-dimethyl-4-propoxyphenyl)-2-propylsulfanylethanone
CID 82053582
1-(2-methoxy-4,5-dimethylphenyl)-2-propylsulfanylethanone
CID 82053856
4-methylbenzene-1,3-dicarboxylic acid;pent-1-ene
CID 158765893
cyclohexane;4-methylbenzene-1,3-dicarboxylic acid
CID 174566305
3-(2-ethoxy-2-oxoacetyl)-4-methylbenzoic acid
CID 83391198
4-methylbenzene-1,3-dicarboxylic acid;octanoic acid
CID 159472309
4-methylbenzene-1,3-dicarboxylic acid;phthalic acid
CID 162069170
4-methylbenzene-1,3-dicarboxylic acid;oxaldehyde
CID 174429054

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2-propylsulfanylacetyl)benzoic acid?
The IUPAC name of 4-methyl-3-(2-propylsulfanylacetyl)benzoic acid (CID 82052231) is 4-methyl-3-(2-propylsulfanylacetyl)benzoic acid.
What is the SMILES notation for 4-methyl-3-(2-propylsulfanylacetyl)benzoic acid?
The canonical SMILES for 4-methyl-3-(2-propylsulfanylacetyl)benzoic acid is CCCSCC(=O)c1cc(C(=O)O)ccc1C.
What is the InChIKey of 4-methyl-3-(2-propylsulfanylacetyl)benzoic acid?
The InChIKey is WTHQQHBUIXYLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-3-6-17-8-12(14)11-7-10(13(15)16)5-4-9(11)2/h4-5,7H,3,6,8H2,1-2H3,(H,15,16).
What are the key properties of 4-methyl-3-(2-propylsulfanylacetyl)benzoic acid?
4-methyl-3-(2-propylsulfanylacetyl)benzoic acid has a molecular weight of 252.33 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2-propylsulfanylacetyl)benzoic acid is sourced from PubChem (CID 82052231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).