(1-carboxy-3-methylsulfanylpropyl)azanium;sulfuric acid;zinc

C5H14NO6S2Zn+ — CID 170845627

IUPAC(1-carboxy-3-methylsulfanylpropyl)azanium;sulfuric acid;zinc
SMILESCSCCC([NH3+])C(=O)O.O=S(=O)(O)O.[Zn]
InChIInChI=1S/C5H11NO2S.H2O4S.Zn/c1-9-3-2-4(6)5(7)8;1-5(2,3)4;/h4H,2-3,6H2,1H3,(H,7,8);(H2,1,2,3,4);/p+1
InChIKeyOGEJTFLDUCUYKI-UHFFFAOYSA-O
MW313.69 g/mol
LogP-1.22
Rot. Bonds4

About (1-carboxy-3-methylsulfanylpropyl)azanium;sulfuric acid;zinc

(1-carboxy-3-methylsulfanylpropyl)azanium;sulfuric acid;zinc (PubChem CID 170845627) has the molecular formula C5H14NO6S2Zn+ and a molecular weight of 313.69 g/mol. Its IUPAC name is (1-carboxy-3-methylsulfanylpropyl)azanium;sulfuric acid;zinc.

Molecular Properties

Compound Name(1-carboxy-3-methylsulfanylpropyl)azanium;sulfuric acid;zinc
PubChem CID170845627
Molecular FormulaC5H14NO6S2Zn+
Molecular Weight313.69 g/mol
Exact Mass311.95
IUPAC Name(1-carboxy-3-methylsulfanylpropyl)azanium;sulfuric acid;zinc
SMILESCSCCC([NH3+])C(=O)O.O=S(=O)(O)O.[Zn]
InChIInChI=1S/C5H11NO2S.H2O4S.Zn/c1-9-3-2-4(6)5(7)8;1-5(2,3)4;/h4H,2-3,6H2,1H3,(H,7,8);(H2,1,2,3,4);/p+1
InChIKeyOGEJTFLDUCUYKI-UHFFFAOYSA-O
XLogP-1.22
TPSA139.54 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.69
LogP ≤ 5-1.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-carboxy-3-methylsulfanylpropyl)azanium;sulfuric acid;zinc?
The IUPAC name of (1-carboxy-3-methylsulfanylpropyl)azanium;sulfuric acid;zinc (CID 170845627) is (1-carboxy-3-methylsulfanylpropyl)azanium;sulfuric acid;zinc.
What is the SMILES notation for (1-carboxy-3-methylsulfanylpropyl)azanium;sulfuric acid;zinc?
The canonical SMILES for (1-carboxy-3-methylsulfanylpropyl)azanium;sulfuric acid;zinc is CSCCC([NH3+])C(=O)O.O=S(=O)(O)O.[Zn].
What is the InChIKey of (1-carboxy-3-methylsulfanylpropyl)azanium;sulfuric acid;zinc?
The InChIKey is OGEJTFLDUCUYKI-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H11NO2S.H2O4S.Zn/c1-9-3-2-4(6)5(7)8;1-5(2,3)4;/h4H,2-3,6H2,1H3,(H,7,8);(H2,1,2,3,4);/p+1.
What are the key properties of (1-carboxy-3-methylsulfanylpropyl)azanium;sulfuric acid;zinc?
(1-carboxy-3-methylsulfanylpropyl)azanium;sulfuric acid;zinc has a molecular weight of 313.69 g/mol, XLogP of -1.22, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-carboxy-3-methylsulfanylpropyl)azanium;sulfuric acid;zinc is sourced from PubChem (CID 170845627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).