2-(4-ethylsulfanylphenyl)-2,4-dimethylpentanoic acid

C15H22O2S — CID 112519746

IUPAC2-(4-ethylsulfanylphenyl)-2,4-dimethylpentanoic acid
SMILESCCSc1ccc(C(C)(CC(C)C)C(=O)O)cc1
InChIInChI=1S/C15H22O2S/c1-5-18-13-8-6-12(7-9-13)15(4,14(16)17)10-11(2)3/h6-9,11H,5,10H2,1-4H3,(H,16,17)
InChIKeyDARZUWAXRJYOHX-UHFFFAOYSA-N
MW266.41 g/mol
LogP4.19
Rot. Bonds6

About 2-(4-ethylsulfanylphenyl)-2,4-dimethylpentanoic acid

2-(4-ethylsulfanylphenyl)-2,4-dimethylpentanoic acid (PubChem CID 112519746) has the molecular formula C15H22O2S and a molecular weight of 266.41 g/mol. Its IUPAC name is 2-(4-ethylsulfanylphenyl)-2,4-dimethylpentanoic acid.

Molecular Properties

Compound Name2-(4-ethylsulfanylphenyl)-2,4-dimethylpentanoic acid
PubChem CID112519746
Molecular FormulaC15H22O2S
Molecular Weight266.41 g/mol
Exact Mass266.13
IUPAC Name2-(4-ethylsulfanylphenyl)-2,4-dimethylpentanoic acid
SMILESCCSc1ccc(C(C)(CC(C)C)C(=O)O)cc1
InChIInChI=1S/C15H22O2S/c1-5-18-13-8-6-12(7-9-13)15(4,14(16)17)10-11(2)3/h6-9,11H,5,10H2,1-4H3,(H,16,17)
InChIKeyDARZUWAXRJYOHX-UHFFFAOYSA-N
XLogP4.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-ethylsulfanylphenyl)sulfanylpropanoic acid
CID 116852440
(2R)-2-(tert-butylsulfinylamino)-2-(4-ethylsulfanylphenyl)propanoic acid
CID 121284591
2-(3,4-dimethoxyphenyl)-2,4-dimethylpentanoic acid
CID 112519730
1-(1,1-difluoro-2-methylpropyl)-4-ethylsulfanylbenzene
CID 116841447
(2R,4R)-2-methyl-2,4-diphenylpentanoic acid
CID 139765294
3-(4-ethylsulfanylanilino)-2-methylpropanoic acid
CID 115219261
2,4-dimethyl-2-phenylpentanoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid
CID 172770094
2-(4-ethoxy-3-fluorophenyl)-2,4-dimethylpentanoic acid
CID 112519778
1-(4-ethylsulfanylphenyl)-2-methylpropan-1-one
CID 82164906
S-ethyl (2R)-3-(4-tert-butylphenyl)sulfanyl-2-methylpropanethioate
CID 10870202
1-[[2-(4-ethylsulfanylphenyl)-2-methylpropyl]amino]propan-2-one
CID 115235308
tert-butyl 3-(4-ethylsulfanylphenyl)-2-methyl-3-oxopropanoate
CID 106849446

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfanylphenyl)-2,4-dimethylpentanoic acid?
The IUPAC name of 2-(4-ethylsulfanylphenyl)-2,4-dimethylpentanoic acid (CID 112519746) is 2-(4-ethylsulfanylphenyl)-2,4-dimethylpentanoic acid.
What is the SMILES notation for 2-(4-ethylsulfanylphenyl)-2,4-dimethylpentanoic acid?
The canonical SMILES for 2-(4-ethylsulfanylphenyl)-2,4-dimethylpentanoic acid is CCSc1ccc(C(C)(CC(C)C)C(=O)O)cc1.
What is the InChIKey of 2-(4-ethylsulfanylphenyl)-2,4-dimethylpentanoic acid?
The InChIKey is DARZUWAXRJYOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2S/c1-5-18-13-8-6-12(7-9-13)15(4,14(16)17)10-11(2)3/h6-9,11H,5,10H2,1-4H3,(H,16,17).
What are the key properties of 2-(4-ethylsulfanylphenyl)-2,4-dimethylpentanoic acid?
2-(4-ethylsulfanylphenyl)-2,4-dimethylpentanoic acid has a molecular weight of 266.41 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfanylphenyl)-2,4-dimethylpentanoic acid is sourced from PubChem (CID 112519746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).