ethyl 2-(3,4-dimethylphenyl)-2-sulfanylacetate

C12H16O2S — CID 57237748

IUPACethyl 2-(3,4-dimethylphenyl)-2-sulfanylacetate
SMILESCCOC(=O)C(S)c1ccc(C)c(C)c1
InChIInChI=1S/C12H16O2S/c1-4-14-12(13)11(15)10-6-5-8(2)9(3)7-10/h5-7,11,15H,4H2,1-3H3
InChIKeyGIRVTXKKHISSTD-UHFFFAOYSA-N
MW224.32 g/mol
LogP2.84
Rot. Bonds3

About ethyl 2-(3,4-dimethylphenyl)-2-sulfanylacetate

ethyl 2-(3,4-dimethylphenyl)-2-sulfanylacetate (PubChem CID 57237748) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is ethyl 2-(3,4-dimethylphenyl)-2-sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(3,4-dimethylphenyl)-2-sulfanylacetate
PubChem CID57237748
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC Nameethyl 2-(3,4-dimethylphenyl)-2-sulfanylacetate
SMILESCCOC(=O)C(S)c1ccc(C)c(C)c1
InChIInChI=1S/C12H16O2S/c1-4-14-12(13)11(15)10-6-5-8(2)9(3)7-10/h5-7,11,15H,4H2,1-3H3
InChIKeyGIRVTXKKHISSTD-UHFFFAOYSA-N
XLogP2.84
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-(3,4-dimethylphenyl)-2-sulfanylacetate 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

ethyl 2-(3,4-dimethylphenyl)pentanoate
CID 83043344
ethyl 2-(3,4-dimethylphenyl)-2-(propylamino)acetate
CID 60797038
ethyl 2-[1-(3,4-dimethylphenyl)ethyl]-2-hydroxypentanoate
CID 83050862
ethyl 2-(3,4-dimethylphenyl)-2-(prop-2-enylamino)acetate
CID 62352914
2-[1-(3,4-dimethylphenyl)-2-ethoxy-2-oxoethyl]sulfanylbutanoic acid
CID 19981878
ethyl (2S)-2-(3,4-dimethylanilino)-2-(4-methylphenyl)acetate
CID 135028793
ethyl 2-[2-amino-2-(3,4-dimethylphenyl)ethyl]sulfanylacetate
CID 64613760
3-(3,4-dimethylphenyl)-3-(propylamino)propanamide
CID 65235384
ethyl 2-(3-fluoro-4-methylphenyl)-2-hydroxyacetate
CID 63648295
ethyl 2-fluoro-2-(4-fluoro-3-methylphenyl)acetate
CID 79366877
ethyl 2-amino-2-(3-bromo-4-methylphenyl)acetate
CID 105401879
methyl 2-chloro-2-(3,4-dimethylphenyl)acetate
CID 62224922

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,4-dimethylphenyl)-2-sulfanylacetate?
The IUPAC name of ethyl 2-(3,4-dimethylphenyl)-2-sulfanylacetate (CID 57237748) is ethyl 2-(3,4-dimethylphenyl)-2-sulfanylacetate.
What is the SMILES notation for ethyl 2-(3,4-dimethylphenyl)-2-sulfanylacetate?
The canonical SMILES for ethyl 2-(3,4-dimethylphenyl)-2-sulfanylacetate is CCOC(=O)C(S)c1ccc(C)c(C)c1.
What is the InChIKey of ethyl 2-(3,4-dimethylphenyl)-2-sulfanylacetate?
The InChIKey is GIRVTXKKHISSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-4-14-12(13)11(15)10-6-5-8(2)9(3)7-10/h5-7,11,15H,4H2,1-3H3.
What are the key properties of ethyl 2-(3,4-dimethylphenyl)-2-sulfanylacetate?
ethyl 2-(3,4-dimethylphenyl)-2-sulfanylacetate has a molecular weight of 224.32 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,4-dimethylphenyl)-2-sulfanylacetate is sourced from PubChem (CID 57237748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).