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

C11H14O4S — CID 171865532

IUPACethyl 2,3-dihydroxy-3-(2-sulfanylphenyl)propanoate
SMILESCCOC(=O)C(O)C(O)c1ccccc1S
InChIInChI=1S/C11H14O4S/c1-2-15-11(14)10(13)9(12)7-5-3-4-6-8(7)16/h3-6,9-10,12-13,16H,2H2,1H3
InChIKeyIGGKMEMNTHSYPE-UHFFFAOYSA-N
MW242.30 g/mol
LogP0.93
Rot. Bonds4

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

ethyl 2,3-dihydroxy-3-(2-sulfanylphenyl)propanoate (PubChem CID 171865532) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is ethyl 2,3-dihydroxy-3-(2-sulfanylphenyl)propanoate.

Molecular Properties

Compound Nameethyl 2,3-dihydroxy-3-(2-sulfanylphenyl)propanoate
PubChem CID171865532
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Nameethyl 2,3-dihydroxy-3-(2-sulfanylphenyl)propanoate
SMILESCCOC(=O)C(O)C(O)c1ccccc1S
InChIInChI=1S/C11H14O4S/c1-2-15-11(14)10(13)9(12)7-5-3-4-6-8(7)16/h3-6,9-10,12-13,16H,2H2,1H3
InChIKeyIGGKMEMNTHSYPE-UHFFFAOYSA-N
XLogP0.93
TPSA66.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(2-ethylphenyl)-2,3-dihydroxypropanoate
CID 171865666
ethyl 2,3-dihydroxy-3-[2-(trifluoromethyl)phenyl]propanoate
CID 171866347
ethyl 2,3-dihydroxy-3-(2-methylsulfanylphenyl)propanoate
CID 171865642
ethyl 2,3-dihydroxy-3-[2-(2-hydroxyethyl)phenyl]propanoate
CID 171866052
ethyl 2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 74433580
ethyl 2,3-dihydroxy-3-(2-hydroxy-3-methoxyphenyl)propanoate
CID 171865973
ethyl (2S,3R)-2,3-dihydroxy-3-[2-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 101421170
ethyl 3-[2-fluoro-3-(hydroxymethyl)phenyl]-2,3-dihydroxypropanoate
CID 171866017
ethyl 3-(2,4-dimethylphenyl)-2,3-dihydroxypropanoate
CID 171865672
ethyl 2,3-dihydroxy-3-isoquinolin-8-ylpropanoate
CID 171866326
ethyl 2,3-dihydroxy-3-(4-methoxy-3-pyridinyl)propanoate
CID 171865897
methyl (2S,3R)-2,3-dihydroxy-3-(2-methylphenyl)propanoate
CID 90018572

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-dihydroxy-3-(2-sulfanylphenyl)propanoate?
The IUPAC name of ethyl 2,3-dihydroxy-3-(2-sulfanylphenyl)propanoate (CID 171865532) is ethyl 2,3-dihydroxy-3-(2-sulfanylphenyl)propanoate.
What is the SMILES notation for ethyl 2,3-dihydroxy-3-(2-sulfanylphenyl)propanoate?
The canonical SMILES for ethyl 2,3-dihydroxy-3-(2-sulfanylphenyl)propanoate is CCOC(=O)C(O)C(O)c1ccccc1S.
What is the InChIKey of ethyl 2,3-dihydroxy-3-(2-sulfanylphenyl)propanoate?
The InChIKey is IGGKMEMNTHSYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S/c1-2-15-11(14)10(13)9(12)7-5-3-4-6-8(7)16/h3-6,9-10,12-13,16H,2H2,1H3.
What are the key properties of ethyl 2,3-dihydroxy-3-(2-sulfanylphenyl)propanoate?
ethyl 2,3-dihydroxy-3-(2-sulfanylphenyl)propanoate has a molecular weight of 242.30 g/mol, XLogP of 0.93, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-dihydroxy-3-(2-sulfanylphenyl)propanoate is sourced from PubChem (CID 171865532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).