2-(2-cyanoprop-2-enoylamino)-2-methylpropane-1-sulfonic acid

C8H12N2O4S — CID 54202940

IUPAC2-(2-cyanoprop-2-enoylamino)-2-methylpropane-1-sulfonic acid
SMILESC=C(C#N)C(=O)NC(C)(C)CS(=O)(=O)O
InChIInChI=1S/C8H12N2O4S/c1-6(4-9)7(11)10-8(2,3)5-15(12,13)14/h1,5H2,2-3H3,(H,10,11)(H,12,13,14)
InChIKeyPQNGDKNCGXSJAO-UHFFFAOYSA-N
MW232.26 g/mol
LogP-0.15
Rot. Bonds4

About 2-(2-cyanoprop-2-enoylamino)-2-methylpropane-1-sulfonic acid

2-(2-cyanoprop-2-enoylamino)-2-methylpropane-1-sulfonic acid (PubChem CID 54202940) has the molecular formula C8H12N2O4S and a molecular weight of 232.26 g/mol. Its IUPAC name is 2-(2-cyanoprop-2-enoylamino)-2-methylpropane-1-sulfonic acid.

Molecular Properties

Compound Name2-(2-cyanoprop-2-enoylamino)-2-methylpropane-1-sulfonic acid
PubChem CID54202940
Molecular FormulaC8H12N2O4S
Molecular Weight232.26 g/mol
Exact Mass232.05
IUPAC Name2-(2-cyanoprop-2-enoylamino)-2-methylpropane-1-sulfonic acid
SMILESC=C(C#N)C(=O)NC(C)(C)CS(=O)(=O)O
InChIInChI=1S/C8H12N2O4S/c1-6(4-9)7(11)10-8(2,3)5-15(12,13)14/h1,5H2,2-3H3,(H,10,11)(H,12,13,14)
InChIKeyPQNGDKNCGXSJAO-UHFFFAOYSA-N
XLogP-0.15
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanoprop-2-enoylamino)-2-methylpropane-1-sulfonic acid?
The IUPAC name of 2-(2-cyanoprop-2-enoylamino)-2-methylpropane-1-sulfonic acid (CID 54202940) is 2-(2-cyanoprop-2-enoylamino)-2-methylpropane-1-sulfonic acid.
What is the SMILES notation for 2-(2-cyanoprop-2-enoylamino)-2-methylpropane-1-sulfonic acid?
The canonical SMILES for 2-(2-cyanoprop-2-enoylamino)-2-methylpropane-1-sulfonic acid is C=C(C#N)C(=O)NC(C)(C)CS(=O)(=O)O.
What is the InChIKey of 2-(2-cyanoprop-2-enoylamino)-2-methylpropane-1-sulfonic acid?
The InChIKey is PQNGDKNCGXSJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O4S/c1-6(4-9)7(11)10-8(2,3)5-15(12,13)14/h1,5H2,2-3H3,(H,10,11)(H,12,13,14).
What are the key properties of 2-(2-cyanoprop-2-enoylamino)-2-methylpropane-1-sulfonic acid?
2-(2-cyanoprop-2-enoylamino)-2-methylpropane-1-sulfonic acid has a molecular weight of 232.26 g/mol, XLogP of -0.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanoprop-2-enoylamino)-2-methylpropane-1-sulfonic acid is sourced from PubChem (CID 54202940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).