2-azaniumyl-3-hydroxy-3-oxopropane-1-thiolate;zinc

C3H7NO2SZn — CID 21133236

IUPAC2-azaniumyl-3-hydroxy-3-oxopropane-1-thiolate;zinc
SMILES[NH3+]C(C[S-])C(=O)O.[Zn]
InChIInChI=1S/C3H7NO2S.Zn/c4-2(1-7)3(5)6;/h2,7H,1,4H2,(H,5,6);
InChIKeyUHXXJVYBIFPFFQ-UHFFFAOYSA-N
MW186.55 g/mol
LogP-1.77
Rot. Bonds2

About 2-azaniumyl-3-hydroxy-3-oxopropane-1-thiolate;zinc

2-azaniumyl-3-hydroxy-3-oxopropane-1-thiolate;zinc (PubChem CID 21133236) has the molecular formula C3H7NO2SZn and a molecular weight of 186.55 g/mol. Its IUPAC name is 2-azaniumyl-3-hydroxy-3-oxopropane-1-thiolate;zinc.

Molecular Properties

Compound Name2-azaniumyl-3-hydroxy-3-oxopropane-1-thiolate;zinc
PubChem CID21133236
Molecular FormulaC3H7NO2SZn
Molecular Weight186.55 g/mol
Exact Mass184.95
IUPAC Name2-azaniumyl-3-hydroxy-3-oxopropane-1-thiolate;zinc
SMILES[NH3+]C(C[S-])C(=O)O.[Zn]
InChIInChI=1S/C3H7NO2S.Zn/c4-2(1-7)3(5)6;/h2,7H,1,4H2,(H,5,6);
InChIKeyUHXXJVYBIFPFFQ-UHFFFAOYSA-N
XLogP-1.77
TPSA64.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.55
LogP ≤ 5-1.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

[(1R)-2-azaniumyl-1-carboxyethyl]azanium
CID 102469878
[(1S)-1-carboxy-2-hydroxyethyl]azanium
CID 5460790
(3-amino-1-carboxy-3-oxopropyl)azanium
CID 5460874
(2-hydroxy-1-hydroxycarbonylethyl)azanium chloride
CID 165413536
[(1S)-1,3-dicarboxypropyl]azanium
CID 5147171
[(1S)-3-bromo-1-carboxypropyl]azanium
CID 50936920
(1-carboxy-3-chlorobutyl)azanium
CID 135075357
[(1R)-1-carboxy-2-prop-2-enylselanylethyl]azanium
CID 162406373
[(1S)-1-carboxy-4,4,4-trifluoro-3-(trifluoromethyl)butyl]azanium chloride
CID 11414689
[(1S)-1,3-dicarboxy-3-methylsulfanylpropyl]azanium
CID 23239200
(2-azaniumyl-2-carboxyethyl)-diethylazanium dichloride
CID 10728320
[(1S)-1-carboxy-3-methylbutyl]azanium nitrate
CID 139067720

Frequently Asked Questions

What is the IUPAC name of 2-azaniumyl-3-hydroxy-3-oxopropane-1-thiolate;zinc?
The IUPAC name of 2-azaniumyl-3-hydroxy-3-oxopropane-1-thiolate;zinc (CID 21133236) is 2-azaniumyl-3-hydroxy-3-oxopropane-1-thiolate;zinc.
What is the SMILES notation for 2-azaniumyl-3-hydroxy-3-oxopropane-1-thiolate;zinc?
The canonical SMILES for 2-azaniumyl-3-hydroxy-3-oxopropane-1-thiolate;zinc is [NH3+]C(C[S-])C(=O)O.[Zn].
What is the InChIKey of 2-azaniumyl-3-hydroxy-3-oxopropane-1-thiolate;zinc?
The InChIKey is UHXXJVYBIFPFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7NO2S.Zn/c4-2(1-7)3(5)6;/h2,7H,1,4H2,(H,5,6);.
What are the key properties of 2-azaniumyl-3-hydroxy-3-oxopropane-1-thiolate;zinc?
2-azaniumyl-3-hydroxy-3-oxopropane-1-thiolate;zinc has a molecular weight of 186.55 g/mol, XLogP of -1.77, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azaniumyl-3-hydroxy-3-oxopropane-1-thiolate;zinc is sourced from PubChem (CID 21133236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).