ethyl 3,4-dihydroxy-4-(2-isothiocyanatophenyl)butanoate

C13H15NO4S — CID 171897393

IUPACethyl 3,4-dihydroxy-4-(2-isothiocyanatophenyl)butanoate
SMILESCCOC(=O)CC(O)C(O)c1ccccc1N=C=S
InChIInChI=1S/C13H15NO4S/c1-2-18-12(16)7-11(15)13(17)9-5-3-4-6-10(9)14-8-19/h3-6,11,13,15,17H,2,7H2,1H3
InChIKeyVMCOCFBMYFHUBV-UHFFFAOYSA-N
MW281.33 g/mol
LogP1.77
Rot. Bonds6

About ethyl 3,4-dihydroxy-4-(2-isothiocyanatophenyl)butanoate

ethyl 3,4-dihydroxy-4-(2-isothiocyanatophenyl)butanoate (PubChem CID 171897393) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is ethyl 3,4-dihydroxy-4-(2-isothiocyanatophenyl)butanoate.

Molecular Properties

Compound Nameethyl 3,4-dihydroxy-4-(2-isothiocyanatophenyl)butanoate
PubChem CID171897393
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Nameethyl 3,4-dihydroxy-4-(2-isothiocyanatophenyl)butanoate
SMILESCCOC(=O)CC(O)C(O)c1ccccc1N=C=S
InChIInChI=1S/C13H15NO4S/c1-2-18-12(16)7-11(15)13(17)9-5-3-4-6-10(9)14-8-19/h3-6,11,13,15,17H,2,7H2,1H3
InChIKeyVMCOCFBMYFHUBV-UHFFFAOYSA-N
XLogP1.77
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 3,4-dihydroxy-4-(2-isothiocyanatophenyl)butanoate
CID 171895601
2-[2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid
CID 171897691
ethyl 4-(2-bromophenyl)-3,4-dihydroxybutanoate
CID 171898431
3,4-dihydroxy-4-(2-isothiocyanatophenyl)butanenitrile
CID 171900977
ethyl 4-(2-cyanophenyl)-3,4-dihydroxybutanoate
CID 171897124
ethyl 3,4-dihydroxy-4-(2-sulfamoylphenyl)butanoate
CID 171897814
ethyl 4-(2-benzoylphenyl)-3,4-dihydroxybutanoate
CID 171898395
ethyl 4-[2-(2-cyanoacetyl)phenyl]-3,4-dihydroxybutanoate
CID 171898085
ethyl 3,4-dihydroxy-4-(4-methylnaphthalen-1-yl)butanoate
CID 171898110
ethyl 4-(3-cyano-2-methylphenyl)-3,4-dihydroxybutanoate
CID 171897441
ethyl 3,4-dihydroxy-4-isoquinolin-8-ylbutanoate
CID 171897607
ethyl 3,4-dihydroxy-4-[2-(trifluoromethyl)-3-pyridinyl]butanoate
CID 171897786

Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-dihydroxy-4-(2-isothiocyanatophenyl)butanoate?
The IUPAC name of ethyl 3,4-dihydroxy-4-(2-isothiocyanatophenyl)butanoate (CID 171897393) is ethyl 3,4-dihydroxy-4-(2-isothiocyanatophenyl)butanoate.
What is the SMILES notation for ethyl 3,4-dihydroxy-4-(2-isothiocyanatophenyl)butanoate?
The canonical SMILES for ethyl 3,4-dihydroxy-4-(2-isothiocyanatophenyl)butanoate is CCOC(=O)CC(O)C(O)c1ccccc1N=C=S.
What is the InChIKey of ethyl 3,4-dihydroxy-4-(2-isothiocyanatophenyl)butanoate?
The InChIKey is VMCOCFBMYFHUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-2-18-12(16)7-11(15)13(17)9-5-3-4-6-10(9)14-8-19/h3-6,11,13,15,17H,2,7H2,1H3.
What are the key properties of ethyl 3,4-dihydroxy-4-(2-isothiocyanatophenyl)butanoate?
ethyl 3,4-dihydroxy-4-(2-isothiocyanatophenyl)butanoate has a molecular weight of 281.33 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-dihydroxy-4-(2-isothiocyanatophenyl)butanoate is sourced from PubChem (CID 171897393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).