(2S)-2-aminobutanenitrile;sulfuric acid

C4H10N2O4S — CID 87509393

IUPAC(2S)-2-aminobutanenitrile;sulfuric acid
SMILESCC[C@H](N)C#N.O=S(=O)(O)O
InChIInChI=1S/C4H8N2.H2O4S/c1-2-4(6)3-5;1-5(2,3)4/h4H,2,6H2,1H3;(H2,1,2,3,4)/t4-;/m0./s1
InChIKeySPDRXOQDGTWHNA-WCCKRBBISA-N
MW182.20 g/mol
LogP-0.41
Rot. Bonds1

About (2S)-2-aminobutanenitrile;sulfuric acid

(2S)-2-aminobutanenitrile;sulfuric acid (PubChem CID 87509393) has the molecular formula C4H10N2O4S and a molecular weight of 182.20 g/mol. Its IUPAC name is (2S)-2-aminobutanenitrile;sulfuric acid.

Molecular Properties

Compound Name(2S)-2-aminobutanenitrile;sulfuric acid
PubChem CID87509393
Molecular FormulaC4H10N2O4S
Molecular Weight182.20 g/mol
Exact Mass182.04
IUPAC Name(2S)-2-aminobutanenitrile;sulfuric acid
SMILESCC[C@H](N)C#N.O=S(=O)(O)O
InChIInChI=1S/C4H8N2.H2O4S/c1-2-4(6)3-5;1-5(2,3)4/h4H,2,6H2,1H3;(H2,1,2,3,4)/t4-;/m0./s1
InChIKeySPDRXOQDGTWHNA-WCCKRBBISA-N
XLogP-0.41
TPSA124.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.20
LogP ≤ 5-0.41
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminobutanenitrile;sulfuric acid?
The IUPAC name of (2S)-2-aminobutanenitrile;sulfuric acid (CID 87509393) is (2S)-2-aminobutanenitrile;sulfuric acid.
What is the SMILES notation for (2S)-2-aminobutanenitrile;sulfuric acid?
The canonical SMILES for (2S)-2-aminobutanenitrile;sulfuric acid is CC[C@H](N)C#N.O=S(=O)(O)O.
What is the InChIKey of (2S)-2-aminobutanenitrile;sulfuric acid?
The InChIKey is SPDRXOQDGTWHNA-WCCKRBBISA-N. The full InChI is InChI=1S/C4H8N2.H2O4S/c1-2-4(6)3-5;1-5(2,3)4/h4H,2,6H2,1H3;(H2,1,2,3,4)/t4-;/m0./s1.
What are the key properties of (2S)-2-aminobutanenitrile;sulfuric acid?
(2S)-2-aminobutanenitrile;sulfuric acid has a molecular weight of 182.20 g/mol, XLogP of -0.41, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminobutanenitrile;sulfuric acid is sourced from PubChem (CID 87509393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).