2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-2-methylpropanoic acid

C14H20O4S — CID 81222904

IUPAC2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-2-methylpropanoic acid
SMILESCCOc1ccc(OCCSC(C)(C)C(=O)O)cc1
InChIInChI=1S/C14H20O4S/c1-4-17-11-5-7-12(8-6-11)18-9-10-19-14(2,3)13(15)16/h5-8H,4,9-10H2,1-3H3,(H,15,16)
InChIKeyWHTWKDYZCFWQIF-UHFFFAOYSA-N
MW284.38 g/mol
LogP3.06
Rot. Bonds8

About 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-2-methylpropanoic acid

2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-2-methylpropanoic acid (PubChem CID 81222904) has the molecular formula C14H20O4S and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-2-methylpropanoic acid
PubChem CID81222904
Molecular FormulaC14H20O4S
Molecular Weight284.38 g/mol
Exact Mass284.11
IUPAC Name2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-2-methylpropanoic acid
SMILESCCOc1ccc(OCCSC(C)(C)C(=O)O)cc1
InChIInChI=1S/C14H20O4S/c1-4-17-11-5-7-12(8-6-11)18-9-10-19-14(2,3)13(15)16/h5-8H,4,9-10H2,1-3H3,(H,15,16)
InChIKeyWHTWKDYZCFWQIF-UHFFFAOYSA-N
XLogP3.06
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-(4-phenoxybutylsulfanyl)propanoic acid
CID 82180704
3-(4-ethoxyphenyl)sulfanyl-2,2-dimethylpropanoic acid
CID 116853029
2-[2-(4-ethoxyphenoxy)ethylsulfanyl]ethanamine
CID 28918450
acetic acid;2-(4-ethoxyphenyl)-2-methylpropan-1-ol
CID 175113858
2-ethoxy-2-(4-ethoxyphenyl)propanoic acid
CID 114990539
2-(4-ethoxyphenoxy)ethyl N'-tert-butylcarbamimidothioate
CID 8776606
4-[(4-ethoxyphenyl)methyl]benzoic acid
CID 116927188
2-[(4-ethoxyphenyl)sulfonylamino]-2-methylpropanoic acid
CID 61261369
3-[(4-ethoxyphenyl)methylamino]-2,2-dimethylpropanoic acid
CID 115136553
(E)-3-(4-ethoxyphenyl)-4,4-dimethylpent-2-enoic acid
CID 82086838
1-(4-ethoxyphenoxy)-3,3-dimethylbutan-2-one
CID 43411658
2-[(4-ethoxyphenyl)methylamino]-2-methylpropanoic acid
CID 65263874

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-2-methylpropanoic acid (CID 81222904) is 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-2-methylpropanoic acid is CCOc1ccc(OCCSC(C)(C)C(=O)O)cc1.
What is the InChIKey of 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-2-methylpropanoic acid?
The InChIKey is WHTWKDYZCFWQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4S/c1-4-17-11-5-7-12(8-6-11)18-9-10-19-14(2,3)13(15)16/h5-8H,4,9-10H2,1-3H3,(H,15,16).
What are the key properties of 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-2-methylpropanoic acid?
2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-2-methylpropanoic acid has a molecular weight of 284.38 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 81222904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).