3-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)-3-methylbutanoic acid

C15H22O3S — CID 117453988

IUPAC3-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)-3-methylbutanoic acid
SMILESCCc1cc(OC)c(C(C)(C)CC(=O)O)cc1SC
InChIInChI=1S/C15H22O3S/c1-6-10-7-12(18-4)11(8-13(10)19-5)15(2,3)9-14(16)17/h7-8H,6,9H2,1-5H3,(H,16,17)
InChIKeySHLYGULUYMFTNP-UHFFFAOYSA-N
MW282.40 g/mol
LogP3.73
Rot. Bonds6

About 3-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)-3-methylbutanoic acid

3-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)-3-methylbutanoic acid (PubChem CID 117453988) has the molecular formula C15H22O3S and a molecular weight of 282.40 g/mol. Its IUPAC name is 3-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)-3-methylbutanoic acid
PubChem CID117453988
Molecular FormulaC15H22O3S
Molecular Weight282.40 g/mol
Exact Mass282.13
IUPAC Name3-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)-3-methylbutanoic acid
SMILESCCc1cc(OC)c(C(C)(C)CC(=O)O)cc1SC
InChIInChI=1S/C15H22O3S/c1-6-10-7-12(18-4)11(8-13(10)19-5)15(2,3)9-14(16)17/h7-8H,6,9H2,1-5H3,(H,16,17)
InChIKeySHLYGULUYMFTNP-UHFFFAOYSA-N
XLogP3.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.40
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-chloro-2-ethoxy-4-methoxyphenyl)-3-methylbutanoic acid
CID 117462479
3-(5-fluoro-2-methoxy-3-methylsulfanylphenyl)-3-methylbutanoic acid
CID 117433778
3-(5-iodo-2-methoxyphenyl)-3-methylbutanoic acid
CID 79830010
3-(5-ethyl-2,3-dimethoxyphenyl)-3-methylbutanoic acid
CID 117419962
3-[5-(1-fluoroethyl)-2-methoxyphenyl]-3-methylbutanoic acid
CID 117389154
3-amino-2-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)propanoic acid
CID 117426862
2-(2-methoxy-4-methyl-5-methylsulfanylphenyl)-2-methylpropan-1-ol
CID 117353825
3-(7-chloro-3-methoxynaphthalen-2-yl)-3-methylbutanoic acid
CID 117472695
3-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)-3-methylbutanoic acid
CID 117492377
3-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)propan-1-ol
CID 117353833
2-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)propan-1-ol
CID 117353827
2-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)ethanamine
CID 15915366

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)-3-methylbutanoic acid?
The IUPAC name of 3-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)-3-methylbutanoic acid (CID 117453988) is 3-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)-3-methylbutanoic acid?
The canonical SMILES for 3-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)-3-methylbutanoic acid is CCc1cc(OC)c(C(C)(C)CC(=O)O)cc1SC.
What is the InChIKey of 3-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)-3-methylbutanoic acid?
The InChIKey is SHLYGULUYMFTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3S/c1-6-10-7-12(18-4)11(8-13(10)19-5)15(2,3)9-14(16)17/h7-8H,6,9H2,1-5H3,(H,16,17).
What are the key properties of 3-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)-3-methylbutanoic acid?
3-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)-3-methylbutanoic acid has a molecular weight of 282.40 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)-3-methylbutanoic acid is sourced from PubChem (CID 117453988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).