2-(5-ethyl-2-methoxyphenyl)sulfanyl-2-methylpropanoic acid

C13H18O3S — CID 116852188

IUPAC2-(5-ethyl-2-methoxyphenyl)sulfanyl-2-methylpropanoic acid
SMILESCCc1ccc(OC)c(SC(C)(C)C(=O)O)c1
InChIInChI=1S/C13H18O3S/c1-5-9-6-7-10(16-4)11(8-9)17-13(2,3)12(14)15/h6-8H,5H2,1-4H3,(H,14,15)
InChIKeyYIDDPEPRGRMJAI-UHFFFAOYSA-N
MW254.35 g/mol
LogP3.21
Rot. Bonds5

About 2-(5-ethyl-2-methoxyphenyl)sulfanyl-2-methylpropanoic acid

2-(5-ethyl-2-methoxyphenyl)sulfanyl-2-methylpropanoic acid (PubChem CID 116852188) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is 2-(5-ethyl-2-methoxyphenyl)sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(5-ethyl-2-methoxyphenyl)sulfanyl-2-methylpropanoic acid
PubChem CID116852188
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name2-(5-ethyl-2-methoxyphenyl)sulfanyl-2-methylpropanoic acid
SMILESCCc1ccc(OC)c(SC(C)(C)C(=O)O)c1
InChIInChI=1S/C13H18O3S/c1-5-9-6-7-10(16-4)11(8-9)17-13(2,3)12(14)15/h6-8H,5H2,1-4H3,(H,14,15)
InChIKeyYIDDPEPRGRMJAI-UHFFFAOYSA-N
XLogP3.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-ethyl-2-methoxyphenyl)methyl-methylamino]-2-methylpropanoic acid
CID 115128018
2-(5-ethyl-2-methoxy-N-methylanilino)-2-methylpropanoic acid
CID 115127869
5-ethyl-2-methoxybenzoic acid
CID 20721149
4-ethyl-2-methoxybenzoic acid
CID 18687349
(2S)-2-(4-ethyl-2-methoxyphenoxy)propanoic acid
CID 107663541
3-[[4-methoxy-3-(trifluoromethylsulfanyl)phenyl]methyl-methylamino]-2-methylpropanoic acid
CID 122120254
3-amino-4-(5-ethyl-2-methoxyphenyl)-3-methylbutanoic acid
CID 112514639
3-(5-ethyl-2-methoxyphenyl)propanoic acid
CID 82126594
propan-2-yl 5-ethyl-2-methoxybenzoate
CID 82551716
4-(3,4-dimethoxyphenyl)-2,2-dimethylbutanoic acid
CID 65298131
3-amino-1-(5-ethyl-2-methoxyphenyl)-2,2-dimethylpropan-1-one
CID 116915679
4-[(4-ethyl-2-methoxyphenoxy)methyl]benzoic acid
CID 104637822

Frequently Asked Questions

What is the IUPAC name of 2-(5-ethyl-2-methoxyphenyl)sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-(5-ethyl-2-methoxyphenyl)sulfanyl-2-methylpropanoic acid (CID 116852188) is 2-(5-ethyl-2-methoxyphenyl)sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-(5-ethyl-2-methoxyphenyl)sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-(5-ethyl-2-methoxyphenyl)sulfanyl-2-methylpropanoic acid is CCc1ccc(OC)c(SC(C)(C)C(=O)O)c1.
What is the InChIKey of 2-(5-ethyl-2-methoxyphenyl)sulfanyl-2-methylpropanoic acid?
The InChIKey is YIDDPEPRGRMJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-5-9-6-7-10(16-4)11(8-9)17-13(2,3)12(14)15/h6-8H,5H2,1-4H3,(H,14,15).
What are the key properties of 2-(5-ethyl-2-methoxyphenyl)sulfanyl-2-methylpropanoic acid?
2-(5-ethyl-2-methoxyphenyl)sulfanyl-2-methylpropanoic acid has a molecular weight of 254.35 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethyl-2-methoxyphenyl)sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 116852188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).