3-(2-acetylsulfanylethoxy)benzoic acid

C11H12O4S — CID 86044923

IUPAC3-(2-acetylsulfanylethoxy)benzoic acid
SMILESCC(=O)SCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C11H12O4S/c1-8(12)16-6-5-15-10-4-2-3-9(7-10)11(13)14/h2-4,7H,5-6H2,1H3,(H,13,14)
InChIKeyZCJYTJWLEAZLJU-UHFFFAOYSA-N
MW240.28 g/mol
LogP2.04
Rot. Bonds5

About 3-(2-acetylsulfanylethoxy)benzoic acid

3-(2-acetylsulfanylethoxy)benzoic acid (PubChem CID 86044923) has the molecular formula C11H12O4S and a molecular weight of 240.28 g/mol. Its IUPAC name is 3-(2-acetylsulfanylethoxy)benzoic acid.

Molecular Properties

Compound Name3-(2-acetylsulfanylethoxy)benzoic acid
PubChem CID86044923
Molecular FormulaC11H12O4S
Molecular Weight240.28 g/mol
Exact Mass240.05
IUPAC Name3-(2-acetylsulfanylethoxy)benzoic acid
SMILESCC(=O)SCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C11H12O4S/c1-8(12)16-6-5-15-10-4-2-3-9(7-10)11(13)14/h2-4,7H,5-6H2,1H3,(H,13,14)
InChIKeyZCJYTJWLEAZLJU-UHFFFAOYSA-N
XLogP2.04
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3-ethoxyphenyl)sulfanylethoxy]benzoic acid
CID 20994278
3-[2-(4-methoxyphenyl)sulfanylethoxy]benzoic acid
CID 43532423
3-[3-(3-methoxypropylsulfanyl)propoxy]benzoic acid
CID 63857268
3-[2-(3-hydroxy-2-methylpropyl)sulfanylethoxy]benzoic acid
CID 66103284
3-[3-(3-hydroxypropylsulfanyl)propoxy]benzoic acid
CID 66127273
3-[2-[bis[2-(3-carboxyphenoxy)ethyl]amino]ethoxy]benzoic acid
CID 86096219
3-[3-(4-methylphenoxy)propoxy]benzoic acid
CID 63072752
3-(2-cyclohexylsulfanylethoxy)benzoic acid
CID 60874387
3-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 63073270
1-[3-(2-ethylsulfanylethoxy)phenyl]ethanone
CID 115881899
3-[2-(propylamino)ethoxy]benzoic acid
CID 103235092
3-(3-heptoxypropoxy)benzoic acid
CID 63530132

Frequently Asked Questions

What is the IUPAC name of 3-(2-acetylsulfanylethoxy)benzoic acid?
The IUPAC name of 3-(2-acetylsulfanylethoxy)benzoic acid (CID 86044923) is 3-(2-acetylsulfanylethoxy)benzoic acid.
What is the SMILES notation for 3-(2-acetylsulfanylethoxy)benzoic acid?
The canonical SMILES for 3-(2-acetylsulfanylethoxy)benzoic acid is CC(=O)SCCOc1cccc(C(=O)O)c1.
What is the InChIKey of 3-(2-acetylsulfanylethoxy)benzoic acid?
The InChIKey is ZCJYTJWLEAZLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4S/c1-8(12)16-6-5-15-10-4-2-3-9(7-10)11(13)14/h2-4,7H,5-6H2,1H3,(H,13,14).
What are the key properties of 3-(2-acetylsulfanylethoxy)benzoic acid?
3-(2-acetylsulfanylethoxy)benzoic acid has a molecular weight of 240.28 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetylsulfanylethoxy)benzoic acid is sourced from PubChem (CID 86044923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).