ethyl 2,3-dihydroxy-3-(2-methylsulfanylphenyl)propanoate

C12H16O4S — CID 171865642

IUPACethyl 2,3-dihydroxy-3-(2-methylsulfanylphenyl)propanoate
SMILESCCOC(=O)C(O)C(O)c1ccccc1SC
InChIInChI=1S/C12H16O4S/c1-3-16-12(15)11(14)10(13)8-6-4-5-7-9(8)17-2/h4-7,10-11,13-14H,3H2,1-2H3
InChIKeyBLYDYULVHKNORI-UHFFFAOYSA-N
MW256.32 g/mol
LogP1.37
Rot. Bonds5

About ethyl 2,3-dihydroxy-3-(2-methylsulfanylphenyl)propanoate

ethyl 2,3-dihydroxy-3-(2-methylsulfanylphenyl)propanoate (PubChem CID 171865642) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is ethyl 2,3-dihydroxy-3-(2-methylsulfanylphenyl)propanoate.

Molecular Properties

Compound Nameethyl 2,3-dihydroxy-3-(2-methylsulfanylphenyl)propanoate
PubChem CID171865642
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Nameethyl 2,3-dihydroxy-3-(2-methylsulfanylphenyl)propanoate
SMILESCCOC(=O)C(O)C(O)c1ccccc1SC
InChIInChI=1S/C12H16O4S/c1-3-16-12(15)11(14)10(13)8-6-4-5-7-9(8)17-2/h4-7,10-11,13-14H,3H2,1-2H3
InChIKeyBLYDYULVHKNORI-UHFFFAOYSA-N
XLogP1.37
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(2-ethylphenyl)-2,3-dihydroxypropanoate
CID 171865666
ethyl 2,3-dihydroxy-3-(2-sulfanylphenyl)propanoate
CID 171865532
ethyl 2,3-dihydroxy-3-[2-(2-hydroxyethyl)phenyl]propanoate
CID 171866052
ethyl 2,3-dihydroxy-3-[2-(trifluoromethyl)phenyl]propanoate
CID 171866347
ethyl 2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 74433580
ethyl 3-[2-fluoro-3-(hydroxymethyl)phenyl]-2,3-dihydroxypropanoate
CID 171866017
ethyl 2,3-dihydroxy-3-(2-hydroxy-3-methoxyphenyl)propanoate
CID 171865973
ethyl 2,3-dihydroxy-3-(3-methylsulfanylphenyl)propanoate
CID 171865651
ethyl (2S,3R)-2,3-dihydroxy-3-[2-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 101421170
2-methyl-1-(2-methylsulfanylphenyl)propan-1-ol
CID 115840237
diethyl 2-(2-methylsulfanylanilino)propanedioate
CID 15142020
ethyl 3-(2,4-dimethylphenyl)-2,3-dihydroxypropanoate
CID 171865672

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-dihydroxy-3-(2-methylsulfanylphenyl)propanoate?
The IUPAC name of ethyl 2,3-dihydroxy-3-(2-methylsulfanylphenyl)propanoate (CID 171865642) is ethyl 2,3-dihydroxy-3-(2-methylsulfanylphenyl)propanoate.
What is the SMILES notation for ethyl 2,3-dihydroxy-3-(2-methylsulfanylphenyl)propanoate?
The canonical SMILES for ethyl 2,3-dihydroxy-3-(2-methylsulfanylphenyl)propanoate is CCOC(=O)C(O)C(O)c1ccccc1SC.
What is the InChIKey of ethyl 2,3-dihydroxy-3-(2-methylsulfanylphenyl)propanoate?
The InChIKey is BLYDYULVHKNORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-3-16-12(15)11(14)10(13)8-6-4-5-7-9(8)17-2/h4-7,10-11,13-14H,3H2,1-2H3.
What are the key properties of ethyl 2,3-dihydroxy-3-(2-methylsulfanylphenyl)propanoate?
ethyl 2,3-dihydroxy-3-(2-methylsulfanylphenyl)propanoate has a molecular weight of 256.32 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-dihydroxy-3-(2-methylsulfanylphenyl)propanoate is sourced from PubChem (CID 171865642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).