methyl 3-hydroxy-2-methyl-3-(4-methylsulfanylphenyl)propanoate

C12H16O3S — CID 62393648

IUPACmethyl 3-hydroxy-2-methyl-3-(4-methylsulfanylphenyl)propanoate
SMILESCOC(=O)C(C)C(O)c1ccc(SC)cc1
InChIInChI=1S/C12H16O3S/c1-8(12(14)15-2)11(13)9-4-6-10(16-3)7-5-9/h4-8,11,13H,1-3H3
InChIKeyMYECAAMIUKSSED-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.25
Rot. Bonds4

About methyl 3-hydroxy-2-methyl-3-(4-methylsulfanylphenyl)propanoate

methyl 3-hydroxy-2-methyl-3-(4-methylsulfanylphenyl)propanoate (PubChem CID 62393648) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is methyl 3-hydroxy-2-methyl-3-(4-methylsulfanylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2-methyl-3-(4-methylsulfanylphenyl)propanoate
PubChem CID62393648
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Namemethyl 3-hydroxy-2-methyl-3-(4-methylsulfanylphenyl)propanoate
SMILESCOC(=O)C(C)C(O)c1ccc(SC)cc1
InChIInChI=1S/C12H16O3S/c1-8(12(14)15-2)11(13)9-4-6-10(16-3)7-5-9/h4-8,11,13H,1-3H3
InChIKeyMYECAAMIUKSSED-UHFFFAOYSA-N
XLogP2.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2-methyl-3-(4-methylsulfanylphenyl)propanoate?
The IUPAC name of methyl 3-hydroxy-2-methyl-3-(4-methylsulfanylphenyl)propanoate (CID 62393648) is methyl 3-hydroxy-2-methyl-3-(4-methylsulfanylphenyl)propanoate.
What is the SMILES notation for methyl 3-hydroxy-2-methyl-3-(4-methylsulfanylphenyl)propanoate?
The canonical SMILES for methyl 3-hydroxy-2-methyl-3-(4-methylsulfanylphenyl)propanoate is COC(=O)C(C)C(O)c1ccc(SC)cc1.
What is the InChIKey of methyl 3-hydroxy-2-methyl-3-(4-methylsulfanylphenyl)propanoate?
The InChIKey is MYECAAMIUKSSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-8(12(14)15-2)11(13)9-4-6-10(16-3)7-5-9/h4-8,11,13H,1-3H3.
What are the key properties of methyl 3-hydroxy-2-methyl-3-(4-methylsulfanylphenyl)propanoate?
methyl 3-hydroxy-2-methyl-3-(4-methylsulfanylphenyl)propanoate has a molecular weight of 240.32 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2-methyl-3-(4-methylsulfanylphenyl)propanoate is sourced from PubChem (CID 62393648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).