4-(2-acetamidoethylsulfanyl)benzoic acid

C11H13NO3S — CID 43352424

IUPAC4-(2-acetamidoethylsulfanyl)benzoic acid
SMILESCC(=O)NCCSc1ccc(C(=O)O)cc1
InChIInChI=1S/C11H13NO3S/c1-8(13)12-6-7-16-10-4-2-9(3-5-10)11(14)15/h2-5H,6-7H2,1H3,(H,12,13)(H,14,15)
InChIKeyBUMGTNRCFKYAEK-UHFFFAOYSA-N
MW239.30 g/mol
LogP1.61
Rot. Bonds5

About 4-(2-acetamidoethylsulfanyl)benzoic acid

4-(2-acetamidoethylsulfanyl)benzoic acid (PubChem CID 43352424) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is 4-(2-acetamidoethylsulfanyl)benzoic acid.

Molecular Properties

Compound Name4-(2-acetamidoethylsulfanyl)benzoic acid
PubChem CID43352424
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name4-(2-acetamidoethylsulfanyl)benzoic acid
SMILESCC(=O)NCCSc1ccc(C(=O)O)cc1
InChIInChI=1S/C11H13NO3S/c1-8(13)12-6-7-16-10-4-2-9(3-5-10)11(14)15/h2-5H,6-7H2,1H3,(H,12,13)(H,14,15)
InChIKeyBUMGTNRCFKYAEK-UHFFFAOYSA-N
XLogP1.61
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-carboxyphenyl)sulfanylbutylsulfanyl]benzoic acid
CID 101056117
4-[3-[2-(4-methylphenyl)sulfanylethylamino]-3-oxopropyl]benzoic acid
CID 119181630
4-(2-acetamidoethylamino)benzoic acid
CID 62231212
4-(2-aminoethylsulfanyl)benzoic acid;hydrochloride
CID 174768545
4-(2-methylsulfonylethylsulfanyl)benzoic acid
CID 60917284
2-(2-acetamidoethylsulfanyl)benzoic acid
CID 43241365
ethyl acetate;2-phenylsulfanylethanamine;N-(2-phenylsulfanylethyl)acetamide
CID 159708212
4-(4-butylsulfanylphenyl)benzoic acid
CID 70387556
N-[2-(2-hydroxyphenyl)sulfanylethyl]acetamide
CID 62000119
4-(2-tert-butylsulfonylethylsulfanyl)benzoic acid
CID 106721836
4-(3-acetamido-1,2-dihydroxypropyl)benzoic acid
CID 170829918
4-(2-methylpropylsulfanyl)benzoic acid
CID 16793794

Frequently Asked Questions

What is the IUPAC name of 4-(2-acetamidoethylsulfanyl)benzoic acid?
The IUPAC name of 4-(2-acetamidoethylsulfanyl)benzoic acid (CID 43352424) is 4-(2-acetamidoethylsulfanyl)benzoic acid.
What is the SMILES notation for 4-(2-acetamidoethylsulfanyl)benzoic acid?
The canonical SMILES for 4-(2-acetamidoethylsulfanyl)benzoic acid is CC(=O)NCCSc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(2-acetamidoethylsulfanyl)benzoic acid?
The InChIKey is BUMGTNRCFKYAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-8(13)12-6-7-16-10-4-2-9(3-5-10)11(14)15/h2-5H,6-7H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 4-(2-acetamidoethylsulfanyl)benzoic acid?
4-(2-acetamidoethylsulfanyl)benzoic acid has a molecular weight of 239.30 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-acetamidoethylsulfanyl)benzoic acid is sourced from PubChem (CID 43352424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).