2-(2,2-diethoxyethylsulfanyl)-3-phenylpropanoic acid

C15H22O4S — CID 81093047

IUPAC2-(2,2-diethoxyethylsulfanyl)-3-phenylpropanoic acid
SMILESCCOC(CSC(Cc1ccccc1)C(=O)O)OCC
InChIInChI=1S/C15H22O4S/c1-3-18-14(19-4-2)11-20-13(15(16)17)10-12-8-6-5-7-9-12/h5-9,13-14H,3-4,10-11H2,1-2H3,(H,16,17)
InChIKeyOLUVAHOMYMJKIC-UHFFFAOYSA-N
MW298.40 g/mol
LogP2.81
Rot. Bonds10

About 2-(2,2-diethoxyethylsulfanyl)-3-phenylpropanoic acid

2-(2,2-diethoxyethylsulfanyl)-3-phenylpropanoic acid (PubChem CID 81093047) has the molecular formula C15H22O4S and a molecular weight of 298.40 g/mol. Its IUPAC name is 2-(2,2-diethoxyethylsulfanyl)-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-(2,2-diethoxyethylsulfanyl)-3-phenylpropanoic acid
PubChem CID81093047
Molecular FormulaC15H22O4S
Molecular Weight298.40 g/mol
Exact Mass298.12
IUPAC Name2-(2,2-diethoxyethylsulfanyl)-3-phenylpropanoic acid
SMILESCCOC(CSC(Cc1ccccc1)C(=O)O)OCC
InChIInChI=1S/C15H22O4S/c1-3-18-14(19-4-2)11-20-13(15(16)17)10-12-8-6-5-7-9-12/h5-9,13-14H,3-4,10-11H2,1-2H3,(H,16,17)
InChIKeyOLUVAHOMYMJKIC-UHFFFAOYSA-N
XLogP2.81
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.40
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(2-hydroxypropylsulfanyl)-3-phenylpropanoic acid
CID 60884545
2-(2,2-difluoroethylsulfanyl)-3-phenylpropanoic acid
CID 60922642
2-(3-amino-2-methyl-3-oxopropyl)sulfanyl-3-phenylpropanoic acid
CID 60793469
2-(2-hydroxy-2-phenylethyl)sulfanyl-3-phenylpropanoic acid
CID 60883933
2-ethoxy-3-phenylpropanoic acid
CID 54403311
(2S)-2-methylsulfanyl-3-phenylpropanoic acid
CID 6426746
(2S)-2-(3-methylbut-2-enylsulfanyl)-3-phenylpropanoic acid
CID 93324649
2-(4-methoxybutylsulfanyl)-3-phenylpropanoic acid
CID 104646827
(2-ethoxy-2-phenoxyethyl)benzene
CID 54511534
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
2-(2,2-diethoxyethyldisulfanyl)-1,1-diethoxyethane;bis((phenyldisulfanyl)benzene);hydrate
CID 174825274
3-benzyl-4-ethoxy-2-hydroxy-4-oxobutanoic acid
CID 69330508

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-diethoxyethylsulfanyl)-3-phenylpropanoic acid?
The IUPAC name of 2-(2,2-diethoxyethylsulfanyl)-3-phenylpropanoic acid (CID 81093047) is 2-(2,2-diethoxyethylsulfanyl)-3-phenylpropanoic acid.
What is the SMILES notation for 2-(2,2-diethoxyethylsulfanyl)-3-phenylpropanoic acid?
The canonical SMILES for 2-(2,2-diethoxyethylsulfanyl)-3-phenylpropanoic acid is CCOC(CSC(Cc1ccccc1)C(=O)O)OCC.
What is the InChIKey of 2-(2,2-diethoxyethylsulfanyl)-3-phenylpropanoic acid?
The InChIKey is OLUVAHOMYMJKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4S/c1-3-18-14(19-4-2)11-20-13(15(16)17)10-12-8-6-5-7-9-12/h5-9,13-14H,3-4,10-11H2,1-2H3,(H,16,17).
What are the key properties of 2-(2,2-diethoxyethylsulfanyl)-3-phenylpropanoic acid?
2-(2,2-diethoxyethylsulfanyl)-3-phenylpropanoic acid has a molecular weight of 298.40 g/mol, XLogP of 2.81, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-diethoxyethylsulfanyl)-3-phenylpropanoic acid is sourced from PubChem (CID 81093047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).