2-[4-(2-methoxyethylsulfanylmethyl)phenyl]acetic acid

C12H16O3S — CID 105345115

IUPAC2-[4-(2-methoxyethylsulfanylmethyl)phenyl]acetic acid
SMILESCOCCSCc1ccc(CC(=O)O)cc1
InChIInChI=1S/C12H16O3S/c1-15-6-7-16-9-11-4-2-10(3-5-11)8-12(13)14/h2-5H,6-9H2,1H3,(H,13,14)
InChIKeyQNOAGDWXCOFUCN-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.19
Rot. Bonds7

About 2-[4-(2-methoxyethylsulfanylmethyl)phenyl]acetic acid

2-[4-(2-methoxyethylsulfanylmethyl)phenyl]acetic acid (PubChem CID 105345115) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is 2-[4-(2-methoxyethylsulfanylmethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-methoxyethylsulfanylmethyl)phenyl]acetic acid
PubChem CID105345115
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name2-[4-(2-methoxyethylsulfanylmethyl)phenyl]acetic acid
SMILESCOCCSCc1ccc(CC(=O)O)cc1
InChIInChI=1S/C12H16O3S/c1-15-6-7-16-9-11-4-2-10(3-5-11)8-12(13)14/h2-5H,6-9H2,1H3,(H,13,14)
InChIKeyQNOAGDWXCOFUCN-UHFFFAOYSA-N
XLogP2.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[4-(2-methoxyethylsulfanylmethyl)phenyl]acetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methoxyethylsulfanylmethyl)phenyl]acetic acid?
The IUPAC name of 2-[4-(2-methoxyethylsulfanylmethyl)phenyl]acetic acid (CID 105345115) is 2-[4-(2-methoxyethylsulfanylmethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(2-methoxyethylsulfanylmethyl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(2-methoxyethylsulfanylmethyl)phenyl]acetic acid is COCCSCc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-(2-methoxyethylsulfanylmethyl)phenyl]acetic acid?
The InChIKey is QNOAGDWXCOFUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-15-6-7-16-9-11-4-2-10(3-5-11)8-12(13)14/h2-5H,6-9H2,1H3,(H,13,14).
What are the key properties of 2-[4-(2-methoxyethylsulfanylmethyl)phenyl]acetic acid?
2-[4-(2-methoxyethylsulfanylmethyl)phenyl]acetic acid has a molecular weight of 240.32 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methoxyethylsulfanylmethyl)phenyl]acetic acid is sourced from PubChem (CID 105345115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).