2-(4-methoxybutylsulfanyl)-3-phenylpropanoic acid

C14H20O3S — CID 104646827

IUPAC2-(4-methoxybutylsulfanyl)-3-phenylpropanoic acid
SMILESCOCCCCSC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H20O3S/c1-17-9-5-6-10-18-13(14(15)16)11-12-7-3-2-4-8-12/h2-4,7-8,13H,5-6,9-11H2,1H3,(H,15,16)
InChIKeyLNGSCRFAUXNGMO-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.84
Rot. Bonds9

About 2-(4-methoxybutylsulfanyl)-3-phenylpropanoic acid

2-(4-methoxybutylsulfanyl)-3-phenylpropanoic acid (PubChem CID 104646827) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is 2-(4-methoxybutylsulfanyl)-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-(4-methoxybutylsulfanyl)-3-phenylpropanoic acid
PubChem CID104646827
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Name2-(4-methoxybutylsulfanyl)-3-phenylpropanoic acid
SMILESCOCCCCSC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H20O3S/c1-17-9-5-6-10-18-13(14(15)16)11-12-7-3-2-4-8-12/h2-4,7-8,13H,5-6,9-11H2,1H3,(H,15,16)
InChIKeyLNGSCRFAUXNGMO-UHFFFAOYSA-N
XLogP2.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.84
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

2-(5-fluoropentylsulfanyl)-3-phenylpropanoic acid
CID 114280185
2-(4-cyano-4-methylpentyl)sulfanyl-3-phenylpropanoic acid
CID 65256453
2-(3-methoxypropylsulfanyl)-2-phenylacetic acid
CID 63857542
(2S)-2-methylsulfanyl-3-phenylpropanoic acid
CID 6426746
2-(2-hydroxypropylsulfanyl)-3-phenylpropanoic acid
CID 60884545
(2S)-2-(3-methylbut-2-enylsulfanyl)-3-phenylpropanoic acid
CID 93324649
2-(2,2-diethoxyethylsulfanyl)-3-phenylpropanoic acid
CID 81093047
2-(2,2-difluoroethylsulfanyl)-3-phenylpropanoic acid
CID 60922642
2-(2-methoxyethoxy)-3-phenylpropanoic acid
CID 10176890
3-methoxypropyl (2S)-2-amino-3-phenylpropanoate
CID 61278803
2-(3-methoxypropylsulfonyl)-3-phenylpropanoic acid
CID 54935646
2-(3-amino-2-methyl-3-oxopropyl)sulfanyl-3-phenylpropanoic acid
CID 60793469

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxybutylsulfanyl)-3-phenylpropanoic acid?
The IUPAC name of 2-(4-methoxybutylsulfanyl)-3-phenylpropanoic acid (CID 104646827) is 2-(4-methoxybutylsulfanyl)-3-phenylpropanoic acid.
What is the SMILES notation for 2-(4-methoxybutylsulfanyl)-3-phenylpropanoic acid?
The canonical SMILES for 2-(4-methoxybutylsulfanyl)-3-phenylpropanoic acid is COCCCCSC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-(4-methoxybutylsulfanyl)-3-phenylpropanoic acid?
The InChIKey is LNGSCRFAUXNGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3S/c1-17-9-5-6-10-18-13(14(15)16)11-12-7-3-2-4-8-12/h2-4,7-8,13H,5-6,9-11H2,1H3,(H,15,16).
What are the key properties of 2-(4-methoxybutylsulfanyl)-3-phenylpropanoic acid?
2-(4-methoxybutylsulfanyl)-3-phenylpropanoic acid has a molecular weight of 268.38 g/mol, XLogP of 2.84, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxybutylsulfanyl)-3-phenylpropanoic acid is sourced from PubChem (CID 104646827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).