ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate

C11H14O3S — CID 16641178

IUPACethyl 2-(2-methyl-4-sulfanylphenoxy)acetate
SMILESCCOC(=O)COc1ccc(S)cc1C
InChIInChI=1S/C11H14O3S/c1-3-13-11(12)7-14-10-5-4-9(15)6-8(10)2/h4-6,15H,3,7H2,1-2H3
InChIKeyAHJQBNVBFJGSMO-UHFFFAOYSA-N
MW226.30 g/mol
LogP2.23
Rot. Bonds4

About ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate

ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate (PubChem CID 16641178) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate.

Molecular Properties

Compound Nameethyl 2-(2-methyl-4-sulfanylphenoxy)acetate
PubChem CID16641178
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Nameethyl 2-(2-methyl-4-sulfanylphenoxy)acetate
SMILESCCOC(=O)COc1ccc(S)cc1C
InChIInChI=1S/C11H14O3S/c1-3-13-11(12)7-14-10-5-4-9(15)6-8(10)2/h4-6,15H,3,7H2,1-2H3
InChIKeyAHJQBNVBFJGSMO-UHFFFAOYSA-N
XLogP2.23
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl 2-(2-methyl-4-sulfanylphenoxy)acetate
CID 67072235
ethyl 2-(2-methyl-4-propylphenoxy)acetate
CID 134426346
ethyl 2-(4-chloro-2-methylphenoxy)acetate
CID 17603
ethyl 2-(4-iodo-2-methylphenoxy)acetate
CID 57361058
ethyl 2-[4-(2-bromoacetyl)-2-methylphenoxy]acetate
CID 18918343
(2-ethoxy-2-oxoethyl) 2-(2-methylphenoxy)acetate
CID 177256243
ethyl 2-(2-hydroxy-4-methylphenoxy)acetate
CID 67510779
ethyl 2-[4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenoxy]acetate
CID 155549053
CID 89085606
CID 89085606
ethyl 2-[4-(3,5-dibromophenyl)sulfanyl-2-methylphenoxy]acetate
CID 86633517
ethyl 2-(2,4-dichlorophenoxy)acetate
CID 10780
ethyl 2-[4-(butylaminomethyl)-2-methylphenoxy]acetate
CID 58622846

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate?
The IUPAC name of ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate (CID 16641178) is ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate.
What is the SMILES notation for ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate?
The canonical SMILES for ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate is CCOC(=O)COc1ccc(S)cc1C.
What is the InChIKey of ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate?
The InChIKey is AHJQBNVBFJGSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S/c1-3-13-11(12)7-14-10-5-4-9(15)6-8(10)2/h4-6,15H,3,7H2,1-2H3.
What are the key properties of ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate?
ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate has a molecular weight of 226.30 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate is sourced from PubChem (CID 16641178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).