methyl 3-hydroxy-3-(4-methoxyphenyl)-2-(methylsulfanylmethyl)propanoate

C13H18O4S — CID 10754521

IUPACmethyl 3-hydroxy-3-(4-methoxyphenyl)-2-(methylsulfanylmethyl)propanoate
SMILESCOC(=O)C(CSC)C(O)c1ccc(OC)cc1
InChIInChI=1S/C13H18O4S/c1-16-10-6-4-9(5-7-10)12(14)11(8-18-3)13(15)17-2/h4-7,11-12,14H,8H2,1-3H3
InChIKeyRRBAGDYGOYZLFD-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.88
Rot. Bonds6

About methyl 3-hydroxy-3-(4-methoxyphenyl)-2-(methylsulfanylmethyl)propanoate

methyl 3-hydroxy-3-(4-methoxyphenyl)-2-(methylsulfanylmethyl)propanoate (PubChem CID 10754521) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is methyl 3-hydroxy-3-(4-methoxyphenyl)-2-(methylsulfanylmethyl)propanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-3-(4-methoxyphenyl)-2-(methylsulfanylmethyl)propanoate
PubChem CID10754521
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Namemethyl 3-hydroxy-3-(4-methoxyphenyl)-2-(methylsulfanylmethyl)propanoate
SMILESCOC(=O)C(CSC)C(O)c1ccc(OC)cc1
InChIInChI=1S/C13H18O4S/c1-16-10-6-4-9(5-7-10)12(14)11(8-18-3)13(15)17-2/h4-7,11-12,14H,8H2,1-3H3
InChIKeyRRBAGDYGOYZLFD-UHFFFAOYSA-N
XLogP1.88
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S,3R)-2,3-dihydroxy-3-(4-methoxyphenyl)propanoate
CID 11042413
methyl 2-fluoro-3-hydroxy-3-(4-methoxyphenyl)propanoate
CID 105485252
methyl 2-[hydroxy-(4-methoxyphenyl)methyl]-3-methylbutanoate
CID 55071608
methyl 3-amino-4-hydroxy-4-(4-methoxyphenyl)butanoate
CID 82348360
methyl 3-hydroxy-2-(methoxycarbonylamino)-3-(4-methoxyphenyl)propanoate
CID 84581659
(3R,4R)-4-hydroxy-4-(4-methoxyphenyl)-3-methylbutan-2-one
CID 129403910
(2S,3R)-2-amino-3-hydroxy-3-(4-methoxyphenyl)propanoic acid
CID 10965805
methyl 2-bromo-2-(4-methoxyphenyl)acetate
CID 10753737
dimethyl 2,5-bis(4-methoxyphenyl)-3,4-dioxohexanedioate
CID 11165893
CID 88961149
CID 88961149
methyl 2-(4-methoxyphenyl)-2-(4-methoxyphenyl)sulfanylacetate
CID 132582668
methyl 3-hydroxy-3-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoate
CID 84579662

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-3-(4-methoxyphenyl)-2-(methylsulfanylmethyl)propanoate?
The IUPAC name of methyl 3-hydroxy-3-(4-methoxyphenyl)-2-(methylsulfanylmethyl)propanoate (CID 10754521) is methyl 3-hydroxy-3-(4-methoxyphenyl)-2-(methylsulfanylmethyl)propanoate.
What is the SMILES notation for methyl 3-hydroxy-3-(4-methoxyphenyl)-2-(methylsulfanylmethyl)propanoate?
The canonical SMILES for methyl 3-hydroxy-3-(4-methoxyphenyl)-2-(methylsulfanylmethyl)propanoate is COC(=O)C(CSC)C(O)c1ccc(OC)cc1.
What is the InChIKey of methyl 3-hydroxy-3-(4-methoxyphenyl)-2-(methylsulfanylmethyl)propanoate?
The InChIKey is RRBAGDYGOYZLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-16-10-6-4-9(5-7-10)12(14)11(8-18-3)13(15)17-2/h4-7,11-12,14H,8H2,1-3H3.
What are the key properties of methyl 3-hydroxy-3-(4-methoxyphenyl)-2-(methylsulfanylmethyl)propanoate?
methyl 3-hydroxy-3-(4-methoxyphenyl)-2-(methylsulfanylmethyl)propanoate has a molecular weight of 270.35 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-3-(4-methoxyphenyl)-2-(methylsulfanylmethyl)propanoate is sourced from PubChem (CID 10754521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).