methyl 2-(4,5-dimethyl-2-methylsulfanylphenyl)-2-hydroxyacetate

C12H16O3S — CID 117353748

IUPACmethyl 2-(4,5-dimethyl-2-methylsulfanylphenyl)-2-hydroxyacetate
SMILESCOC(=O)C(O)c1cc(C)c(C)cc1SC
InChIInChI=1S/C12H16O3S/c1-7-5-9(11(13)12(14)15-3)10(16-4)6-8(7)2/h5-6,11,13H,1-4H3
InChIKeyTVZWTDQGDDWAIT-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.23
Rot. Bonds3

About methyl 2-(4,5-dimethyl-2-methylsulfanylphenyl)-2-hydroxyacetate

methyl 2-(4,5-dimethyl-2-methylsulfanylphenyl)-2-hydroxyacetate (PubChem CID 117353748) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is methyl 2-(4,5-dimethyl-2-methylsulfanylphenyl)-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl 2-(4,5-dimethyl-2-methylsulfanylphenyl)-2-hydroxyacetate
PubChem CID117353748
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Namemethyl 2-(4,5-dimethyl-2-methylsulfanylphenyl)-2-hydroxyacetate
SMILESCOC(=O)C(O)c1cc(C)c(C)cc1SC
InChIInChI=1S/C12H16O3S/c1-7-5-9(11(13)12(14)15-3)10(16-4)6-8(7)2/h5-6,11,13H,1-4H3
InChIKeyTVZWTDQGDDWAIT-UHFFFAOYSA-N
XLogP2.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-hydroxy-2-(2-methoxy-4-methyl-5-methylsulfanylphenyl)acetate
CID 117394404
methyl 2-hydroxy-2-(2-hydroxy-4,5-dimethylphenyl)acetate
CID 117300142
ethyl 2-hydroxy-2-(5-hydroxy-4-methyl-2-methylsulfanylphenyl)acetate
CID 117394397
methyl 2-(2-fluoro-3,5-dimethylphenyl)-2-hydroxyacetate
CID 117302719
methyl (2S)-2-(4-fluoro-2-methylphenyl)-2-hydroxyacetate
CID 129367520
methyl 2-(2,5-dimethylthiophen-3-yl)-2-hydroxyacetate
CID 62214666
methyl 2-[3,4-bis(methylsulfanyl)phenyl]-2-hydroxyacetate
CID 117399691
methyl 2-hydroxy-2-(3,4,5-trimethylphenyl)acetate
CID 117297734
methyl 2-hydroxy-2-(4-methylfuran-3-yl)acetate
CID 130900213
methyl 2-(5-chloro-2,3-dimethylphenyl)-2-hydroxyacetate
CID 117329439
1-(4,5-dimethyl-2-methylsulfanylphenyl)ethanamine
CID 117285815
methyl 2-hydroxy-2-(3-hydroxy-2-methylsulfanylphenyl)acetate
CID 117328833

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4,5-dimethyl-2-methylsulfanylphenyl)-2-hydroxyacetate?
The IUPAC name of methyl 2-(4,5-dimethyl-2-methylsulfanylphenyl)-2-hydroxyacetate (CID 117353748) is methyl 2-(4,5-dimethyl-2-methylsulfanylphenyl)-2-hydroxyacetate.
What is the SMILES notation for methyl 2-(4,5-dimethyl-2-methylsulfanylphenyl)-2-hydroxyacetate?
The canonical SMILES for methyl 2-(4,5-dimethyl-2-methylsulfanylphenyl)-2-hydroxyacetate is COC(=O)C(O)c1cc(C)c(C)cc1SC.
What is the InChIKey of methyl 2-(4,5-dimethyl-2-methylsulfanylphenyl)-2-hydroxyacetate?
The InChIKey is TVZWTDQGDDWAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-7-5-9(11(13)12(14)15-3)10(16-4)6-8(7)2/h5-6,11,13H,1-4H3.
What are the key properties of methyl 2-(4,5-dimethyl-2-methylsulfanylphenyl)-2-hydroxyacetate?
methyl 2-(4,5-dimethyl-2-methylsulfanylphenyl)-2-hydroxyacetate has a molecular weight of 240.32 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4,5-dimethyl-2-methylsulfanylphenyl)-2-hydroxyacetate is sourced from PubChem (CID 117353748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).