3-(4-ethoxyphenyl)sulfanyl-2,2-dimethylpropanoic acid

C13H18O3S — CID 116853029

IUPAC3-(4-ethoxyphenyl)sulfanyl-2,2-dimethylpropanoic acid
SMILESCCOc1ccc(SCC(C)(C)C(=O)O)cc1
InChIInChI=1S/C13H18O3S/c1-4-16-10-5-7-11(8-6-10)17-9-13(2,3)12(14)15/h5-8H,4,9H2,1-3H3,(H,14,15)
InChIKeyLPEJSIGTXQSWKV-UHFFFAOYSA-N
MW254.35 g/mol
LogP3.29
Rot. Bonds6

About 3-(4-ethoxyphenyl)sulfanyl-2,2-dimethylpropanoic acid

3-(4-ethoxyphenyl)sulfanyl-2,2-dimethylpropanoic acid (PubChem CID 116853029) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)sulfanyl-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)sulfanyl-2,2-dimethylpropanoic acid
PubChem CID116853029
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name3-(4-ethoxyphenyl)sulfanyl-2,2-dimethylpropanoic acid
SMILESCCOc1ccc(SCC(C)(C)C(=O)O)cc1
InChIInChI=1S/C13H18O3S/c1-4-16-10-5-7-11(8-6-10)17-9-13(2,3)12(14)15/h5-8H,4,9H2,1-3H3,(H,14,15)
InChIKeyLPEJSIGTXQSWKV-UHFFFAOYSA-N
XLogP3.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-ethoxyphenyl)sulfanyl-N-(3-hydroxy-2,3-dimethylbutan-2-yl)acetamide
CID 103933406
3-[(4-ethoxyphenyl)methylamino]-2,2-dimethylpropanoic acid
CID 115136553
[3-acetyloxy-2,3-bis(4-ethoxyphenyl)butan-2-yl] acetate
CID 139891574
2-(4-ethoxyphenyl)sulfanyl-N-ethylacetamide
CID 60651157
2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-2-methylpropanoic acid
CID 81222904
N-(1-amino-2-methylpropan-2-yl)-2-(4-ethoxyphenyl)sulfanylacetamide;hydrochloride
CID 119522886
2-ethoxy-2-(4-ethoxyphenyl)propanoic acid
CID 114990539
2-[[2-(4-ethoxyphenyl)acetyl]amino]-2-methylpropanoic acid
CID 61261354
N-(2,3-dihydroxy-2-methylpropyl)-2-(4-ethoxyphenyl)sulfanylacetamide
CID 66170023
2-(4-ethoxyphenyl)sulfanyl-N-methyl-N-propan-2-ylacetamide
CID 86912273
3-[4-[(4-ethoxyphenyl)carbamoyl]phenoxy]-2,2-dimethylpropanoic acid
CID 20994472
1-(4-ethoxyphenoxy)-3,3-dimethylbutan-2-one
CID 43411658

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)sulfanyl-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(4-ethoxyphenyl)sulfanyl-2,2-dimethylpropanoic acid (CID 116853029) is 3-(4-ethoxyphenyl)sulfanyl-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(4-ethoxyphenyl)sulfanyl-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(4-ethoxyphenyl)sulfanyl-2,2-dimethylpropanoic acid is CCOc1ccc(SCC(C)(C)C(=O)O)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)sulfanyl-2,2-dimethylpropanoic acid?
The InChIKey is LPEJSIGTXQSWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-4-16-10-5-7-11(8-6-10)17-9-13(2,3)12(14)15/h5-8H,4,9H2,1-3H3,(H,14,15).
What are the key properties of 3-(4-ethoxyphenyl)sulfanyl-2,2-dimethylpropanoic acid?
3-(4-ethoxyphenyl)sulfanyl-2,2-dimethylpropanoic acid has a molecular weight of 254.35 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)sulfanyl-2,2-dimethylpropanoic acid is sourced from PubChem (CID 116853029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).