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

C12H16O4S — CID 117394404

IUPACmethyl 2-hydroxy-2-(2-methoxy-4-methyl-5-methylsulfanylphenyl)acetate
SMILESCOC(=O)C(O)c1cc(SC)c(C)cc1OC
InChIInChI=1S/C12H16O4S/c1-7-5-9(15-2)8(6-10(7)17-4)11(13)12(14)16-3/h5-6,11,13H,1-4H3
InChIKeyQKCKZJJZHHCOQP-UHFFFAOYSA-N
MW256.32 g/mol
LogP1.93
Rot. Bonds4

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

methyl 2-hydroxy-2-(2-methoxy-4-methyl-5-methylsulfanylphenyl)acetate (PubChem CID 117394404) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is methyl 2-hydroxy-2-(2-methoxy-4-methyl-5-methylsulfanylphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-hydroxy-2-(2-methoxy-4-methyl-5-methylsulfanylphenyl)acetate
PubChem CID117394404
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Namemethyl 2-hydroxy-2-(2-methoxy-4-methyl-5-methylsulfanylphenyl)acetate
SMILESCOC(=O)C(O)c1cc(SC)c(C)cc1OC
InChIInChI=1S/C12H16O4S/c1-7-5-9(15-2)8(6-10(7)17-4)11(13)12(14)16-3/h5-6,11,13H,1-4H3
InChIKeyQKCKZJJZHHCOQP-UHFFFAOYSA-N
XLogP1.93
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(4,5-dimethyl-2-methylsulfanylphenyl)-2-hydroxyacetate
CID 117353748
methyl 2-hydroxy-2-(2-hydroxy-4,5-dimethylphenyl)acetate
CID 117300142
2-(2,5-dimethoxy-4-methylphenyl)-2-hydroxyacetic acid
CID 23558595
methyl 2-(2-fluoro-3,5-dimethylphenyl)-2-hydroxyacetate
CID 117302719
methyl 2-(5-chloro-3-methoxy-2-methylphenyl)-2-hydroxyacetate
CID 117363678
methyl 2-hydroxy-2-(2-methoxy-6-methylsulfanylphenyl)acetate
CID 117357886
methyl 2-amino-2-(5-chloro-4-methoxy-2-methylphenyl)acetate
CID 116856914
methyl (2S)-2-(4-fluoro-2-methylphenyl)-2-hydroxyacetate
CID 129367520
methyl 2-(2-bromo-5-fluoro-3-methoxyphenyl)-2-hydroxyacetate
CID 117472843
methyl 2-(2,6-difluoro-3,5-dimethoxyphenyl)-2-hydroxyacetate
CID 117409610
methyl 2-(2-fluoro-5-methoxy-4-propan-2-yloxyphenyl)-2-hydroxyacetate
CID 117433363
methyl 2-(1,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-2-hydroxyacetate
CID 117449915

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-2-(2-methoxy-4-methyl-5-methylsulfanylphenyl)acetate?
The IUPAC name of methyl 2-hydroxy-2-(2-methoxy-4-methyl-5-methylsulfanylphenyl)acetate (CID 117394404) is methyl 2-hydroxy-2-(2-methoxy-4-methyl-5-methylsulfanylphenyl)acetate.
What is the SMILES notation for methyl 2-hydroxy-2-(2-methoxy-4-methyl-5-methylsulfanylphenyl)acetate?
The canonical SMILES for methyl 2-hydroxy-2-(2-methoxy-4-methyl-5-methylsulfanylphenyl)acetate is COC(=O)C(O)c1cc(SC)c(C)cc1OC.
What is the InChIKey of methyl 2-hydroxy-2-(2-methoxy-4-methyl-5-methylsulfanylphenyl)acetate?
The InChIKey is QKCKZJJZHHCOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-7-5-9(15-2)8(6-10(7)17-4)11(13)12(14)16-3/h5-6,11,13H,1-4H3.
What are the key properties of methyl 2-hydroxy-2-(2-methoxy-4-methyl-5-methylsulfanylphenyl)acetate?
methyl 2-hydroxy-2-(2-methoxy-4-methyl-5-methylsulfanylphenyl)acetate has a molecular weight of 256.32 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-2-(2-methoxy-4-methyl-5-methylsulfanylphenyl)acetate is sourced from PubChem (CID 117394404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).