acetonitrile;azane;sulfuric acid

C2H11N3O4S — CID 173170301

IUPACacetonitrile;azane;sulfuric acid
SMILESCC#N.N.N.O=S(=O)(O)O
InChIInChI=1S/C2H3N.2H3N.H2O4S/c1-2-3;;;1-5(2,3)4/h1H3;2*1H3;(H2,1,2,3,4)
InChIKeyAJVPAXNUJAUYDN-UHFFFAOYSA-N
MW173.19 g/mol
LogP0.20
Rot. Bonds

About acetonitrile;azane;sulfuric acid

acetonitrile;azane;sulfuric acid (PubChem CID 173170301) has the molecular formula C2H11N3O4S and a molecular weight of 173.19 g/mol. Its IUPAC name is acetonitrile;azane;sulfuric acid.

Molecular Properties

Compound Nameacetonitrile;azane;sulfuric acid
PubChem CID173170301
Molecular FormulaC2H11N3O4S
Molecular Weight173.19 g/mol
Exact Mass173.05
IUPAC Nameacetonitrile;azane;sulfuric acid
SMILESCC#N.N.N.O=S(=O)(O)O
InChIInChI=1S/C2H3N.2H3N.H2O4S/c1-2-3;;;1-5(2,3)4/h1H3;2*1H3;(H2,1,2,3,4)
InChIKeyAJVPAXNUJAUYDN-UHFFFAOYSA-N
XLogP0.20
TPSA168.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.19
LogP ≤ 50.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Sulfuric acid acetonitrile
CID 22284053
Acetonitrile;sulfuric acid;hydrate
CID 20077162
Acetonitrile;hydrogen sulfate;methylazanium
CID 21259654
Diazanium;acetonitrile;sulfate
CID 157137900
Acetonitrile;sulfamic acid
CID 157342367
Acetonitrile;methanamine;sulfuric acid
CID 173067731
Acetonitrile;azane;methyl hydrogen sulfate
CID 173217110
Acetonitrile;azane;sulfuric acid
CID 173280761
Bis(acetonitrile);sulfuric acid
CID 174658291
Acetonitrile;azane;sulfuric acid
CID 174690754
Acetonitrile;azane;sulfooxy hydrogen sulfate
CID 174690756

Frequently Asked Questions

What is the IUPAC name of acetonitrile;azane;sulfuric acid?
The IUPAC name of acetonitrile;azane;sulfuric acid (CID 173170301) is acetonitrile;azane;sulfuric acid.
What is the SMILES notation for acetonitrile;azane;sulfuric acid?
The canonical SMILES for acetonitrile;azane;sulfuric acid is CC#N.N.N.O=S(=O)(O)O.
What is the InChIKey of acetonitrile;azane;sulfuric acid?
The InChIKey is AJVPAXNUJAUYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3N.2H3N.H2O4S/c1-2-3;;;1-5(2,3)4/h1H3;2*1H3;(H2,1,2,3,4).
What are the key properties of acetonitrile;azane;sulfuric acid?
acetonitrile;azane;sulfuric acid has a molecular weight of 173.19 g/mol, XLogP of 0.20, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;azane;sulfuric acid is sourced from PubChem (CID 173170301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).