acetonitrile;azane;methyl hydrogen sulfate

C3H10N2O4S — CID 173217110

IUPACacetonitrile;azane;methyl hydrogen sulfate
SMILESCC#N.COS(=O)(=O)O.N
InChIInChI=1S/C2H3N.CH4O4S.H3N/c1-2-3;1-5-6(2,3)4;/h1H3;1H3,(H,2,3,4);1H3
InChIKeyZAOONFIWBDKXND-UHFFFAOYSA-N
MW170.19 g/mol
LogP0.13
Rot. Bonds1

About acetonitrile;azane;methyl hydrogen sulfate

acetonitrile;azane;methyl hydrogen sulfate (PubChem CID 173217110) has the molecular formula C3H10N2O4S and a molecular weight of 170.19 g/mol. Its IUPAC name is acetonitrile;azane;methyl hydrogen sulfate.

Molecular Properties

Compound Nameacetonitrile;azane;methyl hydrogen sulfate
PubChem CID173217110
Molecular FormulaC3H10N2O4S
Molecular Weight170.19 g/mol
Exact Mass170.04
IUPAC Nameacetonitrile;azane;methyl hydrogen sulfate
SMILESCC#N.COS(=O)(=O)O.N
InChIInChI=1S/C2H3N.CH4O4S.H3N/c1-2-3;1-5-6(2,3)4;/h1H3;1H3,(H,2,3,4);1H3
InChIKeyZAOONFIWBDKXND-UHFFFAOYSA-N
XLogP0.13
TPSA122.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.19
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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;methyl hydrogen sulfate?
The IUPAC name of acetonitrile;azane;methyl hydrogen sulfate (CID 173217110) is acetonitrile;azane;methyl hydrogen sulfate.
What is the SMILES notation for acetonitrile;azane;methyl hydrogen sulfate?
The canonical SMILES for acetonitrile;azane;methyl hydrogen sulfate is CC#N.COS(=O)(=O)O.N.
What is the InChIKey of acetonitrile;azane;methyl hydrogen sulfate?
The InChIKey is ZAOONFIWBDKXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3N.CH4O4S.H3N/c1-2-3;1-5-6(2,3)4;/h1H3;1H3,(H,2,3,4);1H3.
What are the key properties of acetonitrile;azane;methyl hydrogen sulfate?
acetonitrile;azane;methyl hydrogen sulfate has a molecular weight of 170.19 g/mol, XLogP of 0.13, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;azane;methyl hydrogen sulfate is sourced from PubChem (CID 173217110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).