2,2-dimethyl-5-(4-methylsulfanylphenoxy)pentanoic acid

C14H20O3S — CID 65260022

IUPAC2,2-dimethyl-5-(4-methylsulfanylphenoxy)pentanoic acid
SMILESCSc1ccc(OCCCC(C)(C)C(=O)O)cc1
InChIInChI=1S/C14H20O3S/c1-14(2,13(15)16)9-4-10-17-11-5-7-12(18-3)8-6-11/h5-8H,4,9-10H2,1-3H3,(H,15,16)
InChIKeyUZOKTIOULDMOCU-UHFFFAOYSA-N
MW268.38 g/mol
LogP3.68
Rot. Bonds7

About 2,2-dimethyl-5-(4-methylsulfanylphenoxy)pentanoic acid

2,2-dimethyl-5-(4-methylsulfanylphenoxy)pentanoic acid (PubChem CID 65260022) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is 2,2-dimethyl-5-(4-methylsulfanylphenoxy)pentanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-5-(4-methylsulfanylphenoxy)pentanoic acid
PubChem CID65260022
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Name2,2-dimethyl-5-(4-methylsulfanylphenoxy)pentanoic acid
SMILESCSc1ccc(OCCCC(C)(C)C(=O)O)cc1
InChIInChI=1S/C14H20O3S/c1-14(2,13(15)16)9-4-10-17-11-5-7-12(18-3)8-6-11/h5-8H,4,9-10H2,1-3H3,(H,15,16)
InChIKeyUZOKTIOULDMOCU-UHFFFAOYSA-N
XLogP3.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 53.68
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

5-[4-[4-(4-carboxy-4-methylpentoxy)phenyl]phenoxy]-2,2-dimethylpentanoic acid
CID 13050541
5-(4-ethylphenoxy)-2,2-dimethylpentanoic acid
CID 22891666
2,2-dimethyl-5-[4-(trifluoromethyl)phenoxy]pentanoic acid
CID 65254753
2,2-dimethyl-5-(4-methylsulfonylphenoxy)pentanoic acid
CID 65259917
6-(4-iodophenoxy)-2,2-dimethylhexanoic acid
CID 106714309
5-(3,5-difluorophenoxy)-2,2-dimethylpentanoic acid
CID 65259869
5-(4-methylsulfanylphenoxy)pentan-2-one
CID 63648202
1-methylsulfanyl-4-[2-(4-methylsulfanylphenoxy)ethoxy]benzene
CID 70368066
6-(3,4-difluorophenoxy)-2,2-dimethylhexanoic acid
CID 106714320
5-(3-fluorophenoxy)-2,2-dimethylpentanoic acid
CID 65255314
5-(4-bromo-3-methylphenoxy)-2,2-dimethylpentanoic acid
CID 83134209
2,2-dimethyl-6-(4-nitrophenoxy)hexanoic acid
CID 106714337

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(4-methylsulfanylphenoxy)pentanoic acid?
The IUPAC name of 2,2-dimethyl-5-(4-methylsulfanylphenoxy)pentanoic acid (CID 65260022) is 2,2-dimethyl-5-(4-methylsulfanylphenoxy)pentanoic acid.
What is the SMILES notation for 2,2-dimethyl-5-(4-methylsulfanylphenoxy)pentanoic acid?
The canonical SMILES for 2,2-dimethyl-5-(4-methylsulfanylphenoxy)pentanoic acid is CSc1ccc(OCCCC(C)(C)C(=O)O)cc1.
What is the InChIKey of 2,2-dimethyl-5-(4-methylsulfanylphenoxy)pentanoic acid?
The InChIKey is UZOKTIOULDMOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3S/c1-14(2,13(15)16)9-4-10-17-11-5-7-12(18-3)8-6-11/h5-8H,4,9-10H2,1-3H3,(H,15,16).
What are the key properties of 2,2-dimethyl-5-(4-methylsulfanylphenoxy)pentanoic acid?
2,2-dimethyl-5-(4-methylsulfanylphenoxy)pentanoic acid has a molecular weight of 268.38 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(4-methylsulfanylphenoxy)pentanoic acid is sourced from PubChem (CID 65260022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).