bis(acetonitrile);sulfuric acid

C4H8N2O4S — CID 174658291

IUPACbis(acetonitrile);sulfuric acid
SMILESCC#N.CC#N.O=S(=O)(O)O
InChIInChI=1S/2C2H3N.H2O4S/c2*1-2-3;1-5(2,3)4/h2*1H3;(H2,1,2,3,4)
InChIKeyQPYMCLCLIHJHGV-UHFFFAOYSA-N
MW180.19 g/mol
LogP0.41
Rot. Bonds

About bis(acetonitrile);sulfuric acid

bis(acetonitrile);sulfuric acid (PubChem CID 174658291) has the molecular formula C4H8N2O4S and a molecular weight of 180.19 g/mol. Its IUPAC name is bis(acetonitrile);sulfuric acid.

Molecular Properties

Compound Namebis(acetonitrile);sulfuric acid
PubChem CID174658291
Molecular FormulaC4H8N2O4S
Molecular Weight180.19 g/mol
Exact Mass180.02
IUPAC Namebis(acetonitrile);sulfuric acid
SMILESCC#N.CC#N.O=S(=O)(O)O
InChIInChI=1S/2C2H3N.H2O4S/c2*1-2-3;1-5(2,3)4/h2*1H3;(H2,1,2,3,4)
InChIKeyQPYMCLCLIHJHGV-UHFFFAOYSA-N
XLogP0.41
TPSA122.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.19
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 174690756
sulfuric acid;tridecahydrate
CID 71366893
azane;methanol;sulfuric acid;hydrate
CID 174924142
acetonitrile;bis(N,N-dimethylmethanamine);sulfo hydrogen sulfate
CID 174669975
acetonitrile;1-ethylsulfonylethane
CID 158338907
methane;sulfuric acid;hydrate
CID 174518914
sulfuric acid;zinc;heptahydrate
CID 174726437
cerium;sulfuric acid;nonahydrate
CID 173422966
europium;sulfuric acid;trihydrate
CID 175365379

Frequently Asked Questions

What is the IUPAC name of bis(acetonitrile);sulfuric acid?
The IUPAC name of bis(acetonitrile);sulfuric acid (CID 174658291) is bis(acetonitrile);sulfuric acid.
What is the SMILES notation for bis(acetonitrile);sulfuric acid?
The canonical SMILES for bis(acetonitrile);sulfuric acid is CC#N.CC#N.O=S(=O)(O)O.
What is the InChIKey of bis(acetonitrile);sulfuric acid?
The InChIKey is QPYMCLCLIHJHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C2H3N.H2O4S/c2*1-2-3;1-5(2,3)4/h2*1H3;(H2,1,2,3,4).
What are the key properties of bis(acetonitrile);sulfuric acid?
bis(acetonitrile);sulfuric acid has a molecular weight of 180.19 g/mol, XLogP of 0.41, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(acetonitrile);sulfuric acid is sourced from PubChem (CID 174658291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).