3-[(2,6-dimethylphenoxy)methylsulfanyl]propanoic acid

C12H16O3S — CID 59397417

IUPAC3-[(2,6-dimethylphenoxy)methylsulfanyl]propanoic acid
SMILESCc1cccc(C)c1OCSCCC(=O)O
InChIInChI=1S/C12H16O3S/c1-9-4-3-5-10(2)12(9)15-8-16-7-6-11(13)14/h3-5H,6-8H2,1-2H3,(H,13,14)
InChIKeyKTDIUWGYAHJUBT-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.85
Rot. Bonds6

About 3-[(2,6-dimethylphenoxy)methylsulfanyl]propanoic acid

3-[(2,6-dimethylphenoxy)methylsulfanyl]propanoic acid (PubChem CID 59397417) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is 3-[(2,6-dimethylphenoxy)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(2,6-dimethylphenoxy)methylsulfanyl]propanoic acid
PubChem CID59397417
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name3-[(2,6-dimethylphenoxy)methylsulfanyl]propanoic acid
SMILESCc1cccc(C)c1OCSCCC(=O)O
InChIInChI=1S/C12H16O3S/c1-9-4-3-5-10(2)12(9)15-8-16-7-6-11(13)14/h3-5H,6-8H2,1-2H3,(H,13,14)
InChIKeyKTDIUWGYAHJUBT-UHFFFAOYSA-N
XLogP2.85
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 ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dimethylphenoxy)methylsulfanyl]propanoic acid?
The IUPAC name of 3-[(2,6-dimethylphenoxy)methylsulfanyl]propanoic acid (CID 59397417) is 3-[(2,6-dimethylphenoxy)methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[(2,6-dimethylphenoxy)methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[(2,6-dimethylphenoxy)methylsulfanyl]propanoic acid is Cc1cccc(C)c1OCSCCC(=O)O.
What is the InChIKey of 3-[(2,6-dimethylphenoxy)methylsulfanyl]propanoic acid?
The InChIKey is KTDIUWGYAHJUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-9-4-3-5-10(2)12(9)15-8-16-7-6-11(13)14/h3-5H,6-8H2,1-2H3,(H,13,14).
What are the key properties of 3-[(2,6-dimethylphenoxy)methylsulfanyl]propanoic acid?
3-[(2,6-dimethylphenoxy)methylsulfanyl]propanoic acid has a molecular weight of 240.32 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dimethylphenoxy)methylsulfanyl]propanoic acid is sourced from PubChem (CID 59397417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).