ethyl 2-hydroxy-2-(5-hydroxy-4-methyl-2-methylsulfanylphenyl)acetate

C12H16O4S — CID 117394397

IUPACethyl 2-hydroxy-2-(5-hydroxy-4-methyl-2-methylsulfanylphenyl)acetate
SMILESCCOC(=O)C(O)c1cc(O)c(C)cc1SC
InChIInChI=1S/C12H16O4S/c1-4-16-12(15)11(14)8-6-9(13)7(2)5-10(8)17-3/h5-6,11,13-14H,4H2,1-3H3
InChIKeyQZHWNVDYPVZEFW-UHFFFAOYSA-N
MW256.32 g/mol
LogP2.02
Rot. Bonds4

About ethyl 2-hydroxy-2-(5-hydroxy-4-methyl-2-methylsulfanylphenyl)acetate

ethyl 2-hydroxy-2-(5-hydroxy-4-methyl-2-methylsulfanylphenyl)acetate (PubChem CID 117394397) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is ethyl 2-hydroxy-2-(5-hydroxy-4-methyl-2-methylsulfanylphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-hydroxy-2-(5-hydroxy-4-methyl-2-methylsulfanylphenyl)acetate
PubChem CID117394397
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Nameethyl 2-hydroxy-2-(5-hydroxy-4-methyl-2-methylsulfanylphenyl)acetate
SMILESCCOC(=O)C(O)c1cc(O)c(C)cc1SC
InChIInChI=1S/C12H16O4S/c1-4-16-12(15)11(14)8-6-9(13)7(2)5-10(8)17-3/h5-6,11,13-14H,4H2,1-3H3
InChIKeyQZHWNVDYPVZEFW-UHFFFAOYSA-N
XLogP2.02
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(4,5-dimethyl-2-methylsulfanylphenyl)-2-hydroxyacetate
CID 117353748
ethyl 2-hydroxy-2-(2,4,5-trifluoro-3-hydroxyphenyl)acetate
CID 117108858
ethyl 2-(5-bromo-4-fluoro-2-hydroxyphenyl)-2-hydroxyacetate
CID 117472829
ethyl 2-(2-fluoro-3-hydroxy-5-methoxyphenyl)-2-hydroxyacetate
CID 117361967
ethyl 2-(2,3-dihydroxyphenyl)-2-hydroxyacetate
CID 10198230
ethyl (2S)-2-(2,4-dimethylphenyl)-2-hydroxyacetate
CID 102392309
ethyl 2-hydroxy-2-(3-hydroxy-2-methylphenyl)acetate
CID 117300125
ethyl 2-(5-bromo-2,3-dihydroxyphenyl)-2-hydroxyacetate
CID 117469979
ethyl 2-hydroxy-2-(4-hydroxy-2,5-dimethoxyphenyl)acetate
CID 117393736
ethyl 2-(5-bromo-2-hydroxyphenyl)-2-hydroxyacetate
CID 117439456
ethyl 2-(3,5-difluoro-2-hydroxyphenyl)-2-hydroxyacetate
CID 117335730
ethyl 2-(3-bromo-2-fluoro-4-hydroxyphenyl)-2-hydroxyacetate
CID 117472831

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-2-(5-hydroxy-4-methyl-2-methylsulfanylphenyl)acetate?
The IUPAC name of ethyl 2-hydroxy-2-(5-hydroxy-4-methyl-2-methylsulfanylphenyl)acetate (CID 117394397) is ethyl 2-hydroxy-2-(5-hydroxy-4-methyl-2-methylsulfanylphenyl)acetate.
What is the SMILES notation for ethyl 2-hydroxy-2-(5-hydroxy-4-methyl-2-methylsulfanylphenyl)acetate?
The canonical SMILES for ethyl 2-hydroxy-2-(5-hydroxy-4-methyl-2-methylsulfanylphenyl)acetate is CCOC(=O)C(O)c1cc(O)c(C)cc1SC.
What is the InChIKey of ethyl 2-hydroxy-2-(5-hydroxy-4-methyl-2-methylsulfanylphenyl)acetate?
The InChIKey is QZHWNVDYPVZEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-4-16-12(15)11(14)8-6-9(13)7(2)5-10(8)17-3/h5-6,11,13-14H,4H2,1-3H3.
What are the key properties of ethyl 2-hydroxy-2-(5-hydroxy-4-methyl-2-methylsulfanylphenyl)acetate?
ethyl 2-hydroxy-2-(5-hydroxy-4-methyl-2-methylsulfanylphenyl)acetate has a molecular weight of 256.32 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-2-(5-hydroxy-4-methyl-2-methylsulfanylphenyl)acetate is sourced from PubChem (CID 117394397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).