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

C12H16O4S — CID 171865651

IUPACethyl 2,3-dihydroxy-3-(3-methylsulfanylphenyl)propanoate
SMILESCCOC(=O)C(O)C(O)c1cccc(SC)c1
InChIInChI=1S/C12H16O4S/c1-3-16-12(15)11(14)10(13)8-5-4-6-9(7-8)17-2/h4-7,10-11,13-14H,3H2,1-2H3
InChIKeyVVMSLROURSCBAR-UHFFFAOYSA-N
MW256.32 g/mol
LogP1.37
Rot. Bonds5

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

ethyl 2,3-dihydroxy-3-(3-methylsulfanylphenyl)propanoate (PubChem CID 171865651) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is ethyl 2,3-dihydroxy-3-(3-methylsulfanylphenyl)propanoate.

Molecular Properties

Compound Nameethyl 2,3-dihydroxy-3-(3-methylsulfanylphenyl)propanoate
PubChem CID171865651
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Nameethyl 2,3-dihydroxy-3-(3-methylsulfanylphenyl)propanoate
SMILESCCOC(=O)C(O)C(O)c1cccc(SC)c1
InChIInChI=1S/C12H16O4S/c1-3-16-12(15)11(14)10(13)8-5-4-6-9(7-8)17-2/h4-7,10-11,13-14H,3H2,1-2H3
InChIKeyVVMSLROURSCBAR-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-(3-fluorophenyl)-2,3-dihydroxypropanoate
CID 171865537
ethyl 2,3-dihydroxy-3-(3-propan-2-ylphenyl)propanoate
CID 171865944
ethyl 2,3-dihydroxy-3-(3-isocyanatophenyl)propanoate
CID 171866227
(1R)-1-(3-methylsulfanylphenyl)butan-1-ol
CID 97293428
(1S)-1-(3-methylsulfanylphenyl)butan-1-ol
CID 97293427
ethyl 2,3-dihydroxy-3-(2-methylsulfanylphenyl)propanoate
CID 171865642
ethyl 2,3-dihydroxy-3-(4-hydroxy-3-methylphenyl)propanoate
CID 171865724
2,2-dichloro-1-(3-methylsulfanylphenyl)ethanol
CID 164892104
S-[2,3-dihydroxy-3-(3-methylsulfanylphenyl)propyl] ethanethioate
CID 170821473
ethyl 3-[4-amino-3-(hydroxymethyl)phenyl]-2,3-dihydroxypropanoate
CID 171866211
ethyl 3-(3,4-dimethoxyphenyl)-2,3-dihydroxypropanoate
CID 74828202
ethyl 3-(3-fluoro-4-methoxyphenyl)-2,3-dihydroxypropanoate
CID 171865985

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-dihydroxy-3-(3-methylsulfanylphenyl)propanoate?
The IUPAC name of ethyl 2,3-dihydroxy-3-(3-methylsulfanylphenyl)propanoate (CID 171865651) is ethyl 2,3-dihydroxy-3-(3-methylsulfanylphenyl)propanoate.
What is the SMILES notation for ethyl 2,3-dihydroxy-3-(3-methylsulfanylphenyl)propanoate?
The canonical SMILES for ethyl 2,3-dihydroxy-3-(3-methylsulfanylphenyl)propanoate is CCOC(=O)C(O)C(O)c1cccc(SC)c1.
What is the InChIKey of ethyl 2,3-dihydroxy-3-(3-methylsulfanylphenyl)propanoate?
The InChIKey is VVMSLROURSCBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-3-16-12(15)11(14)10(13)8-5-4-6-9(7-8)17-2/h4-7,10-11,13-14H,3H2,1-2H3.
What are the key properties of ethyl 2,3-dihydroxy-3-(3-methylsulfanylphenyl)propanoate?
ethyl 2,3-dihydroxy-3-(3-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-(3-methylsulfanylphenyl)propanoate is sourced from PubChem (CID 171865651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).