5-(2,5-dimethylphenoxy)-2-methyl-2-(phenylsulfanylmethyl)pentanoic acid

C21H26O3S — CID 154716510

IUPAC5-(2,5-dimethylphenoxy)-2-methyl-2-(phenylsulfanylmethyl)pentanoic acid
SMILESCc1ccc(C)c(OCCCC(C)(CSc2ccccc2)C(=O)O)c1
InChIInChI=1S/C21H26O3S/c1-16-10-11-17(2)19(14-16)24-13-7-12-21(3,20(22)23)15-25-18-8-5-4-6-9-18/h4-6,8-11,14H,7,12-13,15H2,1-3H3,(H,22,23)
InChIKeyBQLICTJZHWFEJY-UHFFFAOYSA-N
MW358.50 g/mol
LogP5.35
Rot. Bonds9

About 5-(2,5-dimethylphenoxy)-2-methyl-2-(phenylsulfanylmethyl)pentanoic acid

5-(2,5-dimethylphenoxy)-2-methyl-2-(phenylsulfanylmethyl)pentanoic acid (PubChem CID 154716510) has the molecular formula C21H26O3S and a molecular weight of 358.50 g/mol. Its IUPAC name is 5-(2,5-dimethylphenoxy)-2-methyl-2-(phenylsulfanylmethyl)pentanoic acid.

Molecular Properties

Compound Name5-(2,5-dimethylphenoxy)-2-methyl-2-(phenylsulfanylmethyl)pentanoic acid
PubChem CID154716510
Molecular FormulaC21H26O3S
Molecular Weight358.50 g/mol
Exact Mass358.16
IUPAC Name5-(2,5-dimethylphenoxy)-2-methyl-2-(phenylsulfanylmethyl)pentanoic acid
SMILESCc1ccc(C)c(OCCCC(C)(CSc2ccccc2)C(=O)O)c1
InChIInChI=1S/C21H26O3S/c1-16-10-11-17(2)19(14-16)24-13-7-12-21(3,20(22)23)15-25-18-8-5-4-6-9-18/h4-6,8-11,14H,7,12-13,15H2,1-3H3,(H,22,23)
InChIKeyBQLICTJZHWFEJY-UHFFFAOYSA-N
XLogP5.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.50
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Gemfibrozil
CID 3463
5-(2,5-Dimethylphenoxy)pentanoic acid
CID 28971649
2-(4-(3-(3,4-Dimethylphenoxy)propoxy)phenylthio)hexanoic acid
CID 44249904
(R)-2-(4-(3-(2,3-dimethylphenoxy)propoxy)phenylthio)hexanoic acid
CID 44249905
2-(4-(3-(m-Tolyloxy)propoxy)phenylthio)hexanoic acid
CID 45267718
2-(4-(3-(3-(Trifluoromethyl)phenoxy)propoxy)phenylthio)hexanoic acid
CID 45268597
2-(4-(3-(3-Isopropylphenoxy)propoxy)phenylthio)hexanoic acid
CID 45270286
2-(4-(3-(o-Tolyloxy)propoxy)phenylthio)hexanoic acid
CID 45271983
2-(4-(3-(p-Tolyloxy)propoxy)phenylthio)hexanoic acid
CID 45272810
2-(4-(3-(5,6,7,8-Tetrahydronaphthalen-1-yloxy)propoxy)phenylthio)hexanoic acid
CID 45272820
2-(4-(3-(2,3-Dimethylphenoxy)propoxy)phenylthio)hexanoic acid
CID 45273770
2-(4-(3-(2,3-Dimethylphenoxy)propoxy)phenylthio)acetic acid
CID 45273780

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dimethylphenoxy)-2-methyl-2-(phenylsulfanylmethyl)pentanoic acid?
The IUPAC name of 5-(2,5-dimethylphenoxy)-2-methyl-2-(phenylsulfanylmethyl)pentanoic acid (CID 154716510) is 5-(2,5-dimethylphenoxy)-2-methyl-2-(phenylsulfanylmethyl)pentanoic acid.
What is the SMILES notation for 5-(2,5-dimethylphenoxy)-2-methyl-2-(phenylsulfanylmethyl)pentanoic acid?
The canonical SMILES for 5-(2,5-dimethylphenoxy)-2-methyl-2-(phenylsulfanylmethyl)pentanoic acid is Cc1ccc(C)c(OCCCC(C)(CSc2ccccc2)C(=O)O)c1.
What is the InChIKey of 5-(2,5-dimethylphenoxy)-2-methyl-2-(phenylsulfanylmethyl)pentanoic acid?
The InChIKey is BQLICTJZHWFEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3S/c1-16-10-11-17(2)19(14-16)24-13-7-12-21(3,20(22)23)15-25-18-8-5-4-6-9-18/h4-6,8-11,14H,7,12-13,15H2,1-3H3,(H,22,23).
What are the key properties of 5-(2,5-dimethylphenoxy)-2-methyl-2-(phenylsulfanylmethyl)pentanoic acid?
5-(2,5-dimethylphenoxy)-2-methyl-2-(phenylsulfanylmethyl)pentanoic acid has a molecular weight of 358.50 g/mol, XLogP of 5.35, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dimethylphenoxy)-2-methyl-2-(phenylsulfanylmethyl)pentanoic acid is sourced from PubChem (CID 154716510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).