ethyl 2-(2,6-dimethyl-4-sulfanylphenoxy)-2-methylpropanoate

C14H20O3S — CID 176907549

IUPACethyl 2-(2,6-dimethyl-4-sulfanylphenoxy)-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1c(C)cc(S)cc1C
InChIInChI=1S/C14H20O3S/c1-6-16-13(15)14(4,5)17-12-9(2)7-11(18)8-10(12)3/h7-8,18H,6H2,1-5H3
InChIKeyOVKKKVVQHWTJAV-UHFFFAOYSA-N
MW268.38 g/mol
LogP3.31
Rot. Bonds4

About ethyl 2-(2,6-dimethyl-4-sulfanylphenoxy)-2-methylpropanoate

ethyl 2-(2,6-dimethyl-4-sulfanylphenoxy)-2-methylpropanoate (PubChem CID 176907549) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is ethyl 2-(2,6-dimethyl-4-sulfanylphenoxy)-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-(2,6-dimethyl-4-sulfanylphenoxy)-2-methylpropanoate
PubChem CID176907549
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Nameethyl 2-(2,6-dimethyl-4-sulfanylphenoxy)-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1c(C)cc(S)cc1C
InChIInChI=1S/C14H20O3S/c1-6-16-13(15)14(4,5)17-12-9(2)7-11(18)8-10(12)3/h7-8,18H,6H2,1-5H3
InChIKeyOVKKKVVQHWTJAV-UHFFFAOYSA-N
XLogP3.31
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-(2,6-dimethyl-4-sulfanylphenoxy)-2-methylpropanoate 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-(4-methoxy-2,6-dimethylphenoxy)-2-methylpropanoate
CID 155631420
tert-butyl 2-(4-ethyl-2,6-dimethylphenoxy)-2-methylpropanoate
CID 145439931
ethyl 2-(4-formyl-2-methylphenoxy)-2-methylpropanoate
CID 18448413
ethyl 2-[4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]phenoxy]-2-methylpropanoate
CID 3063023
ethyl 2-methyl-2-(2-methyl-4-methylsulfanylphenoxy)propanoate
CID 71192492
2-(4-ethyl-2,6-dimethylphenoxy)-2-methylpropanoic acid
CID 145439775
ethyl 2-[4-[2,3-dimethyl-4-(4-methylsulfanylphenyl)-4-oxobutyl]-2,6-dimethylphenoxy]-2-methylpropanoate
CID 138649355
ethyl 2-[2,6-dimethyl-4-[[3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]methyl]phenoxy]-2-methylpropanoate
CID 170066320
ethyl 2-methyl-2-[(2,3,5-trifluoro-4-pyridinyl)oxy]propanoate
CID 154356327
ethyl 2,2-dimethyl-3-(4-sulfanylphenyl)propanoate
CID 4114055
ethyl 2-(3-isocyanophenoxy)-2-methylpropanoate
CID 58009621
ethyl 2-[4-(1-aminoethyl)-2-methylphenoxy]-2-methylpropanoate
CID 20766027

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,6-dimethyl-4-sulfanylphenoxy)-2-methylpropanoate?
The IUPAC name of ethyl 2-(2,6-dimethyl-4-sulfanylphenoxy)-2-methylpropanoate (CID 176907549) is ethyl 2-(2,6-dimethyl-4-sulfanylphenoxy)-2-methylpropanoate.
What is the SMILES notation for ethyl 2-(2,6-dimethyl-4-sulfanylphenoxy)-2-methylpropanoate?
The canonical SMILES for ethyl 2-(2,6-dimethyl-4-sulfanylphenoxy)-2-methylpropanoate is CCOC(=O)C(C)(C)Oc1c(C)cc(S)cc1C.
What is the InChIKey of ethyl 2-(2,6-dimethyl-4-sulfanylphenoxy)-2-methylpropanoate?
The InChIKey is OVKKKVVQHWTJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3S/c1-6-16-13(15)14(4,5)17-12-9(2)7-11(18)8-10(12)3/h7-8,18H,6H2,1-5H3.
What are the key properties of ethyl 2-(2,6-dimethyl-4-sulfanylphenoxy)-2-methylpropanoate?
ethyl 2-(2,6-dimethyl-4-sulfanylphenoxy)-2-methylpropanoate has a molecular weight of 268.38 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,6-dimethyl-4-sulfanylphenoxy)-2-methylpropanoate is sourced from PubChem (CID 176907549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).