1-(prop-2-enylamino)butane-1-sulfonic acid

C7H15NO3S — CID 86737434

IUPAC1-(prop-2-enylamino)butane-1-sulfonic acid
SMILESC=CCNC(CCC)S(=O)(=O)O
InChIInChI=1S/C7H15NO3S/c1-3-5-7(8-6-4-2)12(9,10)11/h4,7-8H,2-3,5-6H2,1H3,(H,9,10,11)
InChIKeyXAOAIEBVPDTWPZ-UHFFFAOYSA-N
MW193.27 g/mol
LogP0.78
Rot. Bonds6

About 1-(prop-2-enylamino)butane-1-sulfonic acid

1-(prop-2-enylamino)butane-1-sulfonic acid (PubChem CID 86737434) has the molecular formula C7H15NO3S and a molecular weight of 193.27 g/mol. Its IUPAC name is 1-(prop-2-enylamino)butane-1-sulfonic acid.

Molecular Properties

Compound Name1-(prop-2-enylamino)butane-1-sulfonic acid
PubChem CID86737434
Molecular FormulaC7H15NO3S
Molecular Weight193.27 g/mol
Exact Mass193.08
IUPAC Name1-(prop-2-enylamino)butane-1-sulfonic acid
SMILESC=CCNC(CCC)S(=O)(=O)O
InChIInChI=1S/C7H15NO3S/c1-3-5-7(8-6-4-2)12(9,10)11/h4,7-8H,2-3,5-6H2,1H3,(H,9,10,11)
InChIKeyXAOAIEBVPDTWPZ-UHFFFAOYSA-N
XLogP0.78
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 50.78
H-Bond Donors ≤ 52
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 1-(prop-2-enylamino)butane-1-sulfonic acid?
The IUPAC name of 1-(prop-2-enylamino)butane-1-sulfonic acid (CID 86737434) is 1-(prop-2-enylamino)butane-1-sulfonic acid.
What is the SMILES notation for 1-(prop-2-enylamino)butane-1-sulfonic acid?
The canonical SMILES for 1-(prop-2-enylamino)butane-1-sulfonic acid is C=CCNC(CCC)S(=O)(=O)O.
What is the InChIKey of 1-(prop-2-enylamino)butane-1-sulfonic acid?
The InChIKey is XAOAIEBVPDTWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO3S/c1-3-5-7(8-6-4-2)12(9,10)11/h4,7-8H,2-3,5-6H2,1H3,(H,9,10,11).
What are the key properties of 1-(prop-2-enylamino)butane-1-sulfonic acid?
1-(prop-2-enylamino)butane-1-sulfonic acid has a molecular weight of 193.27 g/mol, XLogP of 0.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(prop-2-enylamino)butane-1-sulfonic acid is sourced from PubChem (CID 86737434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).