acetonitrile;methanamine;sulfuric acid

C3H10N2O4S — CID 173067731

IUPACacetonitrile;methanamine;sulfuric acid
SMILESCC#N.CN.O=S(=O)(O)O
InChIInChI=1S/C2H3N.CH5N.H2O4S/c1-2-3;1-2;1-5(2,3)4/h1H3;2H2,1H3;(H2,1,2,3,4)
InChIKeyNKGNJIRACAOJLH-UHFFFAOYSA-N
MW170.19 g/mol
LogP-0.55
Rot. Bonds

About acetonitrile;methanamine;sulfuric acid

acetonitrile;methanamine;sulfuric acid (PubChem CID 173067731) has the molecular formula C3H10N2O4S and a molecular weight of 170.19 g/mol. Its IUPAC name is acetonitrile;methanamine;sulfuric acid.

Molecular Properties

Compound Nameacetonitrile;methanamine;sulfuric acid
PubChem CID173067731
Molecular FormulaC3H10N2O4S
Molecular Weight170.19 g/mol
Exact Mass170.04
IUPAC Nameacetonitrile;methanamine;sulfuric acid
SMILESCC#N.CN.O=S(=O)(O)O
InChIInChI=1S/C2H3N.CH5N.H2O4S/c1-2-3;1-2;1-5(2,3)4/h1H3;2H2,1H3;(H2,1,2,3,4)
InChIKeyNKGNJIRACAOJLH-UHFFFAOYSA-N
XLogP-0.55
TPSA124.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.19
LogP ≤ 5-0.55
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

Aminoacetonitrile sulfate (1:1)
CID 196971
Cyanomethyl(methyl)azanium;hydrogen sulfate
CID 36651
Cyanomethylazanium;hydrogen sulfate
CID 11788410
2-Aminoacetonitrile;hydrogen sulfate;hydron
CID 172996863
Methylaminoacetonitrile Sulfate
CID 44721378
2-Aminoacetonitrile sulfate(2:1)
CID 44630054
CID 12239837
CID 12239837
Acetonitrile;hydrogen sulfate;methylazanium
CID 21259654
2-Aminoacetonitrile;sulfo hydrogen sulfate
CID 158745230
Acetonitrile;azane;sulfuric acid
CID 173170301
Acetonitrile;azane;sulfuric acid
CID 173280761
2-Aminoacetonitrile;hydrogen sulfate
CID 20978019

Frequently Asked Questions

What is the IUPAC name of acetonitrile;methanamine;sulfuric acid?
The IUPAC name of acetonitrile;methanamine;sulfuric acid (CID 173067731) is acetonitrile;methanamine;sulfuric acid.
What is the SMILES notation for acetonitrile;methanamine;sulfuric acid?
The canonical SMILES for acetonitrile;methanamine;sulfuric acid is CC#N.CN.O=S(=O)(O)O.
What is the InChIKey of acetonitrile;methanamine;sulfuric acid?
The InChIKey is NKGNJIRACAOJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3N.CH5N.H2O4S/c1-2-3;1-2;1-5(2,3)4/h1H3;2H2,1H3;(H2,1,2,3,4).
What are the key properties of acetonitrile;methanamine;sulfuric acid?
acetonitrile;methanamine;sulfuric acid has a molecular weight of 170.19 g/mol, XLogP of -0.55, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;methanamine;sulfuric acid is sourced from PubChem (CID 173067731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).