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

C5H14FeNO6S2+ — CID 170847245

IUPAC(1-carboxy-3-methylsulfanylpropyl)azanium;iron;sulfuric acid
SMILESCSCCC([NH3+])C(=O)O.O=S(=O)(O)O.[Fe]
InChIInChI=1S/C5H11NO2S.Fe.H2O4S/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
InChIKeyTWTJKOQURISBRV-UHFFFAOYSA-O
MW304.15 g/mol
LogP-1.22
Rot. Bonds4

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

(1-carboxy-3-methylsulfanylpropyl)azanium;iron;sulfuric acid (PubChem CID 170847245) has the molecular formula C5H14FeNO6S2+ and a molecular weight of 304.15 g/mol. Its IUPAC name is (1-carboxy-3-methylsulfanylpropyl)azanium;iron;sulfuric acid.

Molecular Properties

Compound Name(1-carboxy-3-methylsulfanylpropyl)azanium;iron;sulfuric acid
PubChem CID170847245
Molecular FormulaC5H14FeNO6S2+
Molecular Weight304.15 g/mol
Exact Mass303.96
IUPAC Name(1-carboxy-3-methylsulfanylpropyl)azanium;iron;sulfuric acid
SMILESCSCCC([NH3+])C(=O)O.O=S(=O)(O)O.[Fe]
InChIInChI=1S/C5H11NO2S.Fe.H2O4S/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
InChIKeyTWTJKOQURISBRV-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 ≤ 500304.15
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;iron;sulfuric acid?
The IUPAC name of (1-carboxy-3-methylsulfanylpropyl)azanium;iron;sulfuric acid (CID 170847245) is (1-carboxy-3-methylsulfanylpropyl)azanium;iron;sulfuric acid.
What is the SMILES notation for (1-carboxy-3-methylsulfanylpropyl)azanium;iron;sulfuric acid?
The canonical SMILES for (1-carboxy-3-methylsulfanylpropyl)azanium;iron;sulfuric acid is CSCCC([NH3+])C(=O)O.O=S(=O)(O)O.[Fe].
What is the InChIKey of (1-carboxy-3-methylsulfanylpropyl)azanium;iron;sulfuric acid?
The InChIKey is TWTJKOQURISBRV-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H11NO2S.Fe.H2O4S/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;iron;sulfuric acid?
(1-carboxy-3-methylsulfanylpropyl)azanium;iron;sulfuric acid has a molecular weight of 304.15 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;iron;sulfuric acid is sourced from PubChem (CID 170847245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).