methyl 2-(3-hydroxyphenyl)-3-methylsulfanylpropanoate

C11H14O3S — CID 117243533

IUPACmethyl 2-(3-hydroxyphenyl)-3-methylsulfanylpropanoate
SMILESCOC(=O)C(CSC)c1cccc(O)c1
InChIInChI=1S/C11H14O3S/c1-14-11(13)10(7-15-2)8-4-3-5-9(12)6-8/h3-6,10,12H,7H2,1-2H3
InChIKeyQUPVFTIHKVHVNB-UHFFFAOYSA-N
MW226.30 g/mol
LogP2.01
Rot. Bonds4

About methyl 2-(3-hydroxyphenyl)-3-methylsulfanylpropanoate

methyl 2-(3-hydroxyphenyl)-3-methylsulfanylpropanoate (PubChem CID 117243533) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is methyl 2-(3-hydroxyphenyl)-3-methylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-(3-hydroxyphenyl)-3-methylsulfanylpropanoate
PubChem CID117243533
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Namemethyl 2-(3-hydroxyphenyl)-3-methylsulfanylpropanoate
SMILESCOC(=O)C(CSC)c1cccc(O)c1
InChIInChI=1S/C11H14O3S/c1-14-11(13)10(7-15-2)8-4-3-5-9(12)6-8/h3-6,10,12H,7H2,1-2H3
InChIKeyQUPVFTIHKVHVNB-UHFFFAOYSA-N
XLogP2.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(dimethylamino)-2-(3-hydroxyphenyl)propanoate
CID 117243253
methyl 2,3-dihydroxy-3-(3-hydroxyphenyl)propanoate
CID 171863514
methyl 2-fluoro-3-hydroxy-3-(3-hydroxyphenyl)propanoate
CID 105467363
3-(1-hydroxy-3-methylsulfanylpropan-2-yl)phenol
CID 117243175
methyl 2-(5-methylfuran-2-yl)-3-methylsulfanylpropanoate
CID 117241145
2-(3-hydroxyphenyl)-3-(methylamino)propanoic acid
CID 117243248
methyl 3-methoxy-2-(3-methylphenyl)propanoate
CID 117243517
methyl 3-(methylamino)-2-(3-methylphenyl)propanoate
CID 117243238
methyl 3-methoxy-2-(3-methoxyphenyl)propanoate
CID 117243532
CID 172861742
CID 172861742
N-ethyl-N-[1-(3-hydroxyphenyl)ethyl]-2-methoxypropanamide
CID 112696419
[(1R)-1-(3-hydroxyphenyl)-2-(methylamino)ethyl] acetate
CID 171394362

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-hydroxyphenyl)-3-methylsulfanylpropanoate?
The IUPAC name of methyl 2-(3-hydroxyphenyl)-3-methylsulfanylpropanoate (CID 117243533) is methyl 2-(3-hydroxyphenyl)-3-methylsulfanylpropanoate.
What is the SMILES notation for methyl 2-(3-hydroxyphenyl)-3-methylsulfanylpropanoate?
The canonical SMILES for methyl 2-(3-hydroxyphenyl)-3-methylsulfanylpropanoate is COC(=O)C(CSC)c1cccc(O)c1.
What is the InChIKey of methyl 2-(3-hydroxyphenyl)-3-methylsulfanylpropanoate?
The InChIKey is QUPVFTIHKVHVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S/c1-14-11(13)10(7-15-2)8-4-3-5-9(12)6-8/h3-6,10,12H,7H2,1-2H3.
What are the key properties of methyl 2-(3-hydroxyphenyl)-3-methylsulfanylpropanoate?
methyl 2-(3-hydroxyphenyl)-3-methylsulfanylpropanoate has a molecular weight of 226.30 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-hydroxyphenyl)-3-methylsulfanylpropanoate is sourced from PubChem (CID 117243533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).