2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]acetic acid

C12H16O3S — CID 43091595

IUPAC2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]acetic acid
SMILESCc1cc(C)cc(OCCSCC(=O)O)c1
InChIInChI=1S/C12H16O3S/c1-9-5-10(2)7-11(6-9)15-3-4-16-8-12(13)14/h5-7H,3-4,8H2,1-2H3,(H,13,14)
InChIKeyFDJKMWZHVFQYAO-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.50
Rot. Bonds6

About 2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]acetic acid

2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]acetic acid (PubChem CID 43091595) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is 2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]acetic acid
PubChem CID43091595
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]acetic acid
SMILESCc1cc(C)cc(OCCSCC(=O)O)c1
InChIInChI=1S/C12H16O3S/c1-9-5-10(2)7-11(6-9)15-3-4-16-8-12(13)14/h5-7H,3-4,8H2,1-2H3,(H,13,14)
InChIKeyFDJKMWZHVFQYAO-UHFFFAOYSA-N
XLogP2.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.50
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-fluorophenoxy)ethylsulfanyl]acetic acid
CID 43237542
4-[2-(carboxymethylsulfanyl)ethoxy]benzoic acid
CID 23009893
N-(2,6-difluorophenyl)-2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]acetamide
CID 8928675
2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 8928706
3-[2-(3,5-dimethylphenoxy)ethylsulfanyl]propane-1,2-diol
CID 79682193
1-[2-(3,5-dimethylphenoxy)ethoxy]-3,5-dimethylbenzene
CID 2944428
2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 8928696
4-(3,5-dimethylphenoxy)-2-(methylamino)butanamide
CID 63040857
2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]-N-[4-(dimethylsulfamoyl)phenyl]acetamide
CID 8928716
2-[3-(3,5-dimethylphenoxy)propylsulfanyl]-3-methylbutanoic acid
CID 105353840
3-[3-(3,5-dimethylphenoxy)propylamino]propanoic acid
CID 43466285
6-[2-(3,5-dimethylphenoxy)ethylsulfanyl]pyridine-3-carboxylic acid
CID 61304915

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]acetic acid (CID 43091595) is 2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]acetic acid is Cc1cc(C)cc(OCCSCC(=O)O)c1.
What is the InChIKey of 2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]acetic acid?
The InChIKey is FDJKMWZHVFQYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-9-5-10(2)7-11(6-9)15-3-4-16-8-12(13)14/h5-7H,3-4,8H2,1-2H3,(H,13,14).
What are the key properties of 2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]acetic acid?
2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]acetic acid has a molecular weight of 240.32 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]acetic acid is sourced from PubChem (CID 43091595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).