2,2-dimethyl-4-(2-methylsulfanylphenoxy)butanoic acid

C13H18O3S — CID 65247827

IUPAC2,2-dimethyl-4-(2-methylsulfanylphenoxy)butanoic acid
SMILESCSc1ccccc1OCCC(C)(C)C(=O)O
InChIInChI=1S/C13H18O3S/c1-13(2,12(14)15)8-9-16-10-6-4-5-7-11(10)17-3/h4-7H,8-9H2,1-3H3,(H,14,15)
InChIKeyDVXTVAINYDVVAA-UHFFFAOYSA-N
MW254.35 g/mol
LogP3.29
Rot. Bonds6

About 2,2-dimethyl-4-(2-methylsulfanylphenoxy)butanoic acid

2,2-dimethyl-4-(2-methylsulfanylphenoxy)butanoic acid (PubChem CID 65247827) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is 2,2-dimethyl-4-(2-methylsulfanylphenoxy)butanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-(2-methylsulfanylphenoxy)butanoic acid
PubChem CID65247827
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name2,2-dimethyl-4-(2-methylsulfanylphenoxy)butanoic acid
SMILESCSc1ccccc1OCCC(C)(C)C(=O)O
InChIInChI=1S/C13H18O3S/c1-13(2,12(14)15)8-9-16-10-6-4-5-7-11(10)17-3/h4-7H,8-9H2,1-3H3,(H,14,15)
InChIKeyDVXTVAINYDVVAA-UHFFFAOYSA-N
XLogP3.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,2-dimethyl-4-(2-methylsulfanylphenoxy)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-dimethyl-4-(2-methylphenoxy)butanoic acid
CID 65248196
2-(3,3-dimethylbutoxy)-6-methylsulfanylbenzoic acid
CID 113386258
methyl 3-(2-methylsulfanylphenoxy)propanoate
CID 63648637
5-(2-aminophenoxy)-2,2-dimethylpentanoic acid
CID 22155553
3-(2-methylsulfanylphenoxy)propan-1-ol
CID 63648478
5-(2-bromophenoxy)-2,2-dimethylpentanoic acid
CID 65260015
1-(2-methylsulfanylphenoxy)propan-2-one
CID 63649691
2,2-dimethyl-4-naphthalen-2-yloxybutanoic acid
CID 65248421
2-acetamido-3-(2-methylsulfanylphenoxy)propanoic acid
CID 65441415
4-[(2-butoxyphenyl)methylamino]-2,2-dimethylbutanoic acid
CID 122127304
1-methoxy-3-(2-methylsulfanylphenoxy)propan-2-one
CID 107508154
2-methyl-N-[2-(2-methylsulfanylphenoxy)ethyl]butan-2-amine
CID 63649567

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(2-methylsulfanylphenoxy)butanoic acid?
The IUPAC name of 2,2-dimethyl-4-(2-methylsulfanylphenoxy)butanoic acid (CID 65247827) is 2,2-dimethyl-4-(2-methylsulfanylphenoxy)butanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-(2-methylsulfanylphenoxy)butanoic acid?
The canonical SMILES for 2,2-dimethyl-4-(2-methylsulfanylphenoxy)butanoic acid is CSc1ccccc1OCCC(C)(C)C(=O)O.
What is the InChIKey of 2,2-dimethyl-4-(2-methylsulfanylphenoxy)butanoic acid?
The InChIKey is DVXTVAINYDVVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-13(2,12(14)15)8-9-16-10-6-4-5-7-11(10)17-3/h4-7H,8-9H2,1-3H3,(H,14,15).
What are the key properties of 2,2-dimethyl-4-(2-methylsulfanylphenoxy)butanoic acid?
2,2-dimethyl-4-(2-methylsulfanylphenoxy)butanoic acid has a molecular weight of 254.35 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(2-methylsulfanylphenoxy)butanoic acid is sourced from PubChem (CID 65247827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).