4-[2-(diethylamino)-4-(2-methylsulfanylethynyl)phenoxy]butanoic acid

C17H23NO3S — CID 167045007

IUPAC4-[2-(diethylamino)-4-(2-methylsulfanylethynyl)phenoxy]butanoic acid
SMILESCCN(CC)c1cc(C#CSC)ccc1OCCCC(=O)O
InChIInChI=1S/C17H23NO3S/c1-4-18(5-2)15-13-14(10-12-22-3)8-9-16(15)21-11-6-7-17(19)20/h8-9,13H,4-7,11H2,1-3H3,(H,19,20)
InChIKeyJODZZTCXWYILCR-UHFFFAOYSA-N
MW321.44 g/mol
LogP3.45
Rot. Bonds8

About 4-[2-(diethylamino)-4-(2-methylsulfanylethynyl)phenoxy]butanoic acid

4-[2-(diethylamino)-4-(2-methylsulfanylethynyl)phenoxy]butanoic acid (PubChem CID 167045007) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is 4-[2-(diethylamino)-4-(2-methylsulfanylethynyl)phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-(diethylamino)-4-(2-methylsulfanylethynyl)phenoxy]butanoic acid
PubChem CID167045007
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Name4-[2-(diethylamino)-4-(2-methylsulfanylethynyl)phenoxy]butanoic acid
SMILESCCN(CC)c1cc(C#CSC)ccc1OCCCC(=O)O
InChIInChI=1S/C17H23NO3S/c1-4-18(5-2)15-13-14(10-12-22-3)8-9-16(15)21-11-6-7-17(19)20/h8-9,13H,4-7,11H2,1-3H3,(H,19,20)
InChIKeyJODZZTCXWYILCR-UHFFFAOYSA-N
XLogP3.45
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[2-(diethylamino)-4-(2-iodosulfanylethynyl)phenoxy]butanoate
CID 163273184
2-[3-(diethylamino)-4-methoxyphenyl]ethynyl thiohypoiodite
CID 163273177
2-[[4-[2-[4-(3-aminopropoxy)-3-(diethylamino)phenyl]ethynyl]-6-[[bis(carboxylatomethyl)amino]methyl]-2-pyridinyl]methyl-(carboxylatomethyl)amino]acetate
CID 170528619
ethyl 4-[2-[ethyl(methyl)amino]-4-(2-trimethylsilylethynyl)phenoxy]butanoate
CID 170528615
4-(5-cyano-2-methylphenoxy)butanoic acid
CID 107654879
4-(3-chloro-N-ethyl-4-methoxyanilino)butanoic acid
CID 100521803
4-[2-[[amino(ethyl)amino]methyl]-5-methoxyphenoxy]butanoic acid
CID 166726819
4-(2,5-dimethoxy-N-propylanilino)butanoic acid
CID 100521422
4-(4-formyl-3-methoxyphenoxy)butanoic acid
CID 2759226
4-(5-chloro-N-formyl-2-methoxyanilino)butanoic acid
CID 20848146
4-(2-nitro-4-propanoylphenoxy)butanoic acid
CID 82064067
4-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)butanoic acid
CID 146132875

Frequently Asked Questions

What is the IUPAC name of 4-[2-(diethylamino)-4-(2-methylsulfanylethynyl)phenoxy]butanoic acid?
The IUPAC name of 4-[2-(diethylamino)-4-(2-methylsulfanylethynyl)phenoxy]butanoic acid (CID 167045007) is 4-[2-(diethylamino)-4-(2-methylsulfanylethynyl)phenoxy]butanoic acid.
What is the SMILES notation for 4-[2-(diethylamino)-4-(2-methylsulfanylethynyl)phenoxy]butanoic acid?
The canonical SMILES for 4-[2-(diethylamino)-4-(2-methylsulfanylethynyl)phenoxy]butanoic acid is CCN(CC)c1cc(C#CSC)ccc1OCCCC(=O)O.
What is the InChIKey of 4-[2-(diethylamino)-4-(2-methylsulfanylethynyl)phenoxy]butanoic acid?
The InChIKey is JODZZTCXWYILCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3S/c1-4-18(5-2)15-13-14(10-12-22-3)8-9-16(15)21-11-6-7-17(19)20/h8-9,13H,4-7,11H2,1-3H3,(H,19,20).
What are the key properties of 4-[2-(diethylamino)-4-(2-methylsulfanylethynyl)phenoxy]butanoic acid?
4-[2-(diethylamino)-4-(2-methylsulfanylethynyl)phenoxy]butanoic acid has a molecular weight of 321.44 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(diethylamino)-4-(2-methylsulfanylethynyl)phenoxy]butanoic acid is sourced from PubChem (CID 167045007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).