acetonitrile;azane;sulfuric acid

C2H8N2O4S — CID 173280761

IUPACacetonitrile;azane;sulfuric acid
SMILESCC#N.N.O=S(=O)(O)O
InChIInChI=1S/C2H3N.H3N.H2O4S/c1-2-3;;1-5(2,3)4/h1H3;1H3;(H2,1,2,3,4)
InChIKeyKEJMDWRIIXBDAU-UHFFFAOYSA-N
MW156.16 g/mol
LogP0.04
Rot. Bonds

About acetonitrile;azane;sulfuric acid

acetonitrile;azane;sulfuric acid (PubChem CID 173280761) has the molecular formula C2H8N2O4S and a molecular weight of 156.16 g/mol. Its IUPAC name is acetonitrile;azane;sulfuric acid.

Molecular Properties

Compound Nameacetonitrile;azane;sulfuric acid
PubChem CID173280761
Molecular FormulaC2H8N2O4S
Molecular Weight156.16 g/mol
Exact Mass156.02
IUPAC Nameacetonitrile;azane;sulfuric acid
SMILESCC#N.N.O=S(=O)(O)O
InChIInChI=1S/C2H3N.H3N.H2O4S/c1-2-3;;1-5(2,3)4/h1H3;1H3;(H2,1,2,3,4)
InChIKeyKEJMDWRIIXBDAU-UHFFFAOYSA-N
XLogP0.04
TPSA133.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.16
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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;sulfuric acid
CID 173170301
Acetonitrile;azane;methyl hydrogen sulfate
CID 173217110
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 173280761) 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.O=S(=O)(O)O.
What is the InChIKey of acetonitrile;azane;sulfuric acid?
The InChIKey is KEJMDWRIIXBDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3N.H3N.H2O4S/c1-2-3;;1-5(2,3)4/h1H3;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 156.16 g/mol, XLogP of 0.04, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;azane;sulfuric acid is sourced from PubChem (CID 173280761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).