3-methyl-2-(2-phenoxyethylsulfanyl)butanoic acid

C13H18O3S — CID 105353973

IUPAC3-methyl-2-(2-phenoxyethylsulfanyl)butanoic acid
SMILESCC(C)C(SCCOc1ccccc1)C(=O)O
InChIInChI=1S/C13H18O3S/c1-10(2)12(13(14)15)17-9-8-16-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,14,15)
InChIKeyMZBBIJNMYKEKCD-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.91
Rot. Bonds7

About 3-methyl-2-(2-phenoxyethylsulfanyl)butanoic acid

3-methyl-2-(2-phenoxyethylsulfanyl)butanoic acid (PubChem CID 105353973) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is 3-methyl-2-(2-phenoxyethylsulfanyl)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(2-phenoxyethylsulfanyl)butanoic acid
PubChem CID105353973
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name3-methyl-2-(2-phenoxyethylsulfanyl)butanoic acid
SMILESCC(C)C(SCCOc1ccccc1)C(=O)O
InChIInChI=1S/C13H18O3S/c1-10(2)12(13(14)15)17-9-8-16-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,14,15)
InChIKeyMZBBIJNMYKEKCD-UHFFFAOYSA-N
XLogP2.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.91
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

2-[3-(3,5-dimethylphenoxy)propylsulfanyl]-3-methylbutanoic acid
CID 105353840
3-propan-2-ylsulfanylpropoxybenzene
CID 30619859
2-(2-phenoxyethylsulfanyl)-N-(2,4,6-trimethylphenyl)propanamide
CID 84603220
3-methyl-2-[2-(2-methylpropoxy)ethylsulfanyl]butanoic acid
CID 106449636
2-(pentylsulfanylmethyl)-4-phenoxybutanoic acid
CID 70388290
2,3-dimethyl-6-phenoxyhexanoic acid
CID 81008154
(2S)-2-methyl-3-phenoxypropanoic acid
CID 11367349
acetic acid;butoxybenzene
CID 162338086
N-phenyl-2-[2-(4-propoxyphenoxy)ethylsulfanyl]propanamide
CID 43041762
2-phenoxyethyl 2-aminopropanoate
CID 61301873
2-phenoxypropanoic acid;11-phenoxyundecanoic acid
CID 67508257
ethane;2-methylsulfanylethoxybenzene
CID 54419236

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-phenoxyethylsulfanyl)butanoic acid?
The IUPAC name of 3-methyl-2-(2-phenoxyethylsulfanyl)butanoic acid (CID 105353973) is 3-methyl-2-(2-phenoxyethylsulfanyl)butanoic acid.
What is the SMILES notation for 3-methyl-2-(2-phenoxyethylsulfanyl)butanoic acid?
The canonical SMILES for 3-methyl-2-(2-phenoxyethylsulfanyl)butanoic acid is CC(C)C(SCCOc1ccccc1)C(=O)O.
What is the InChIKey of 3-methyl-2-(2-phenoxyethylsulfanyl)butanoic acid?
The InChIKey is MZBBIJNMYKEKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-10(2)12(13(14)15)17-9-8-16-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,14,15).
What are the key properties of 3-methyl-2-(2-phenoxyethylsulfanyl)butanoic acid?
3-methyl-2-(2-phenoxyethylsulfanyl)butanoic acid has a molecular weight of 254.35 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2-phenoxyethylsulfanyl)butanoic acid is sourced from PubChem (CID 105353973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).