acetonitrile;azane;sulfuric acid

C2H12N2O12S3 — CID 174690754

IUPACacetonitrile;azane;sulfuric acid
SMILESCC#N.N.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O
InChIInChI=1S/C2H3N.H3N.3H2O4S/c1-2-3;;3*1-5(2,3)4/h1H3;1H3;3*(H2,1,2,3,4)
InChIKeyRCTPMGRHXWSBEQ-UHFFFAOYSA-N
MW352.32 g/mol
LogP-1.27
Rot. Bonds

About acetonitrile;azane;sulfuric acid

acetonitrile;azane;sulfuric acid (PubChem CID 174690754) has the molecular formula C2H12N2O12S3 and a molecular weight of 352.32 g/mol. Its IUPAC name is acetonitrile;azane;sulfuric acid.

Molecular Properties

Compound Nameacetonitrile;azane;sulfuric acid
PubChem CID174690754
Molecular FormulaC2H12N2O12S3
Molecular Weight352.32 g/mol
Exact Mass351.96
IUPAC Nameacetonitrile;azane;sulfuric acid
SMILESCC#N.N.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O
InChIInChI=1S/C2H3N.H3N.3H2O4S/c1-2-3;;3*1-5(2,3)4/h1H3;1H3;3*(H2,1,2,3,4)
InChIKeyRCTPMGRHXWSBEQ-UHFFFAOYSA-N
XLogP-1.27
TPSA282.59 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.32
LogP ≤ 5-1.27
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;azane;sulfuric acid?
The IUPAC name of acetonitrile;azane;sulfuric acid (CID 174690754) 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.O=S(=O)(O)O.O=S(=O)(O)O.
What is the InChIKey of acetonitrile;azane;sulfuric acid?
The InChIKey is RCTPMGRHXWSBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3N.H3N.3H2O4S/c1-2-3;;3*1-5(2,3)4/h1H3;1H3;3*(H2,1,2,3,4).
What are the key properties of acetonitrile;azane;sulfuric acid?
acetonitrile;azane;sulfuric acid has a molecular weight of 352.32 g/mol, XLogP of -1.27, 0 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;azane;sulfuric acid is sourced from PubChem (CID 174690754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).