ethyl 3-(2-amino-5-thiocyanatophenyl)-2,3-dihydroxypropanoate

C12H14N2O4S — CID 171866464

IUPACethyl 3-(2-amino-5-thiocyanatophenyl)-2,3-dihydroxypropanoate
SMILESCCOC(=O)C(O)C(O)c1cc(SC#N)ccc1N
InChIInChI=1S/C12H14N2O4S/c1-2-18-12(17)11(16)10(15)8-5-7(19-6-13)3-4-9(8)14/h3-5,10-11,15-16H,2,14H2,1H3
InChIKeyWHLMRFHDOXHRNG-UHFFFAOYSA-N
MW282.32 g/mol
LogP0.80
Rot. Bonds5

About ethyl 3-(2-amino-5-thiocyanatophenyl)-2,3-dihydroxypropanoate

ethyl 3-(2-amino-5-thiocyanatophenyl)-2,3-dihydroxypropanoate (PubChem CID 171866464) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is ethyl 3-(2-amino-5-thiocyanatophenyl)-2,3-dihydroxypropanoate.

Molecular Properties

Compound Nameethyl 3-(2-amino-5-thiocyanatophenyl)-2,3-dihydroxypropanoate
PubChem CID171866464
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Nameethyl 3-(2-amino-5-thiocyanatophenyl)-2,3-dihydroxypropanoate
SMILESCCOC(=O)C(O)C(O)c1cc(SC#N)ccc1N
InChIInChI=1S/C12H14N2O4S/c1-2-18-12(17)11(16)10(15)8-5-7(19-6-13)3-4-9(8)14/h3-5,10-11,15-16H,2,14H2,1H3
InChIKeyWHLMRFHDOXHRNG-UHFFFAOYSA-N
XLogP0.80
TPSA116.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-amino-3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)benzoate
CID 171867019
ethyl 3-(2-amino-5-propan-2-ylphenyl)-2,3-dihydroxypropanoate
CID 171866516
[4-amino-3-(3-chloro-1,2-dihydroxypropyl)phenyl] thiocyanate
CID 171862398
ethyl 4-amino-3-(2-cyano-1,2-dihydroxyethyl)benzoate
CID 171871151
ethyl 3-(2-amino-4-fluorophenyl)-2,3-dihydroxypropanoate
CID 171865814
ethyl 3-(2,4-dimethylphenyl)-2,3-dihydroxypropanoate
CID 171865672
ethyl 2,3-dihydroxy-3-(2-methyl-4-nitrophenyl)propanoate
CID 171866574
ethyl 3-(3-amino-6-methyl-2-pyridinyl)-2,3-dihydroxypropanoate
CID 171865781
ethyl 2,3-dihydroxy-3-(2-methylsulfanylphenyl)propanoate
CID 171865642
ethyl 3-(2-amino-3,5-dimethylphenyl)-2,3-dihydroxypropanoate
CID 171866152
ethyl 3-[4-amino-3-(hydroxymethyl)phenyl]-2,3-dihydroxypropanoate
CID 171866211
ethyl 3-(4-amino-3-nitrophenyl)-2,3-dihydroxypropanoate
CID 171866491

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-amino-5-thiocyanatophenyl)-2,3-dihydroxypropanoate?
The IUPAC name of ethyl 3-(2-amino-5-thiocyanatophenyl)-2,3-dihydroxypropanoate (CID 171866464) is ethyl 3-(2-amino-5-thiocyanatophenyl)-2,3-dihydroxypropanoate.
What is the SMILES notation for ethyl 3-(2-amino-5-thiocyanatophenyl)-2,3-dihydroxypropanoate?
The canonical SMILES for ethyl 3-(2-amino-5-thiocyanatophenyl)-2,3-dihydroxypropanoate is CCOC(=O)C(O)C(O)c1cc(SC#N)ccc1N.
What is the InChIKey of ethyl 3-(2-amino-5-thiocyanatophenyl)-2,3-dihydroxypropanoate?
The InChIKey is WHLMRFHDOXHRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-2-18-12(17)11(16)10(15)8-5-7(19-6-13)3-4-9(8)14/h3-5,10-11,15-16H,2,14H2,1H3.
What are the key properties of ethyl 3-(2-amino-5-thiocyanatophenyl)-2,3-dihydroxypropanoate?
ethyl 3-(2-amino-5-thiocyanatophenyl)-2,3-dihydroxypropanoate has a molecular weight of 282.32 g/mol, XLogP of 0.80, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-amino-5-thiocyanatophenyl)-2,3-dihydroxypropanoate is sourced from PubChem (CID 171866464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).