2-methyl-2-(4-phenoxybutylsulfanyl)propanoic acid

C14H20O3S — CID 82180704

IUPAC2-methyl-2-(4-phenoxybutylsulfanyl)propanoic acid
SMILESCC(C)(SCCCCOc1ccccc1)C(=O)O
InChIInChI=1S/C14H20O3S/c1-14(2,13(15)16)18-11-7-6-10-17-12-8-4-3-5-9-12/h3-5,8-9H,6-7,10-11H2,1-2H3,(H,15,16)
InChIKeyDRJVHVQCEKGZPH-UHFFFAOYSA-N
MW268.38 g/mol
LogP3.44
Rot. Bonds8

About 2-methyl-2-(4-phenoxybutylsulfanyl)propanoic acid

2-methyl-2-(4-phenoxybutylsulfanyl)propanoic acid (PubChem CID 82180704) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is 2-methyl-2-(4-phenoxybutylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-methyl-2-(4-phenoxybutylsulfanyl)propanoic acid
PubChem CID82180704
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Name2-methyl-2-(4-phenoxybutylsulfanyl)propanoic acid
SMILESCC(C)(SCCCCOc1ccccc1)C(=O)O
InChIInChI=1S/C14H20O3S/c1-14(2,13(15)16)18-11-7-6-10-17-12-8-4-3-5-9-12/h3-5,8-9H,6-7,10-11H2,1-2H3,(H,15,16)
InChIKeyDRJVHVQCEKGZPH-UHFFFAOYSA-N
XLogP3.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 53.44
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-[2-(4-ethoxyphenoxy)ethylsulfanyl]-2-methylpropanoic acid
CID 81222904
2-methyl-2-[methyl(3-phenoxypropyl)amino]propanoic acid
CID 62820736
2-methyl-2-(3-phenoxypropylsulfonyl)propanoic acid
CID 81229811
2,2-dimethyl-3-(2-phenoxyethoxy)propanoic acid
CID 79623125
2-methyl-2-(2-pyridin-2-ylethylsulfanyl)propanoic acid
CID 81223611
2-amino-2-methyl-6-(4-phenoxyphenoxy)hexanoic acid
CID 67648973
S-(3-phenoxypropyl) N-methylcarbamothioate
CID 119094845
N,N-dimethyl-6-phenoxyhexanamide
CID 142596913
2-tert-butylsulfanyl-N-methyl-N-(2-phenoxyethyl)acetamide
CID 78781233
acetic acid;butoxybenzene
CID 162338086
9-phenoxynonanoic acid
CID 15887638
4-[4-[2-[2-(4-phenoxybutoxy)ethyldisulfanyl]ethoxy]butoxy]benzoic acid
CID 167351541

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(4-phenoxybutylsulfanyl)propanoic acid?
The IUPAC name of 2-methyl-2-(4-phenoxybutylsulfanyl)propanoic acid (CID 82180704) is 2-methyl-2-(4-phenoxybutylsulfanyl)propanoic acid.
What is the SMILES notation for 2-methyl-2-(4-phenoxybutylsulfanyl)propanoic acid?
The canonical SMILES for 2-methyl-2-(4-phenoxybutylsulfanyl)propanoic acid is CC(C)(SCCCCOc1ccccc1)C(=O)O.
What is the InChIKey of 2-methyl-2-(4-phenoxybutylsulfanyl)propanoic acid?
The InChIKey is DRJVHVQCEKGZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3S/c1-14(2,13(15)16)18-11-7-6-10-17-12-8-4-3-5-9-12/h3-5,8-9H,6-7,10-11H2,1-2H3,(H,15,16).
What are the key properties of 2-methyl-2-(4-phenoxybutylsulfanyl)propanoic acid?
2-methyl-2-(4-phenoxybutylsulfanyl)propanoic acid has a molecular weight of 268.38 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(4-phenoxybutylsulfanyl)propanoic acid is sourced from PubChem (CID 82180704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).