2-(dimethylamino)but-3-ene-1-sulfonic acid;hydrochloride

C6H14ClNO3S — CID 87696648

IUPAC2-(dimethylamino)but-3-ene-1-sulfonic acid;hydrochloride
SMILESC=CC(CS(=O)(=O)O)N(C)C.Cl
InChIInChI=1S/C6H13NO3S.ClH/c1-4-6(7(2)3)5-11(8,9)10;/h4,6H,1,5H2,2-3H3,(H,8,9,10);1H
InChIKeyLHFJGDVNGXGUSO-UHFFFAOYSA-N
MW215.70 g/mol
LogP0.41
Rot. Bonds4

About 2-(dimethylamino)but-3-ene-1-sulfonic acid;hydrochloride

2-(dimethylamino)but-3-ene-1-sulfonic acid;hydrochloride (PubChem CID 87696648) has the molecular formula C6H14ClNO3S and a molecular weight of 215.70 g/mol. Its IUPAC name is 2-(dimethylamino)but-3-ene-1-sulfonic acid;hydrochloride.

Molecular Properties

Compound Name2-(dimethylamino)but-3-ene-1-sulfonic acid;hydrochloride
PubChem CID87696648
Molecular FormulaC6H14ClNO3S
Molecular Weight215.70 g/mol
Exact Mass215.04
IUPAC Name2-(dimethylamino)but-3-ene-1-sulfonic acid;hydrochloride
SMILESC=CC(CS(=O)(=O)O)N(C)C.Cl
InChIInChI=1S/C6H13NO3S.ClH/c1-4-6(7(2)3)5-11(8,9)10;/h4,6H,1,5H2,2-3H3,(H,8,9,10);1H
InChIKeyLHFJGDVNGXGUSO-UHFFFAOYSA-N
XLogP0.41
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.70
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-(dimethylamino)but-3-ene-1-sulfonic acid;hydrochloride?
The IUPAC name of 2-(dimethylamino)but-3-ene-1-sulfonic acid;hydrochloride (CID 87696648) is 2-(dimethylamino)but-3-ene-1-sulfonic acid;hydrochloride.
What is the SMILES notation for 2-(dimethylamino)but-3-ene-1-sulfonic acid;hydrochloride?
The canonical SMILES for 2-(dimethylamino)but-3-ene-1-sulfonic acid;hydrochloride is C=CC(CS(=O)(=O)O)N(C)C.Cl.
What is the InChIKey of 2-(dimethylamino)but-3-ene-1-sulfonic acid;hydrochloride?
The InChIKey is LHFJGDVNGXGUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO3S.ClH/c1-4-6(7(2)3)5-11(8,9)10;/h4,6H,1,5H2,2-3H3,(H,8,9,10);1H.
What are the key properties of 2-(dimethylamino)but-3-ene-1-sulfonic acid;hydrochloride?
2-(dimethylamino)but-3-ene-1-sulfonic acid;hydrochloride has a molecular weight of 215.70 g/mol, XLogP of 0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)but-3-ene-1-sulfonic acid;hydrochloride is sourced from PubChem (CID 87696648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).