2-methylbut-3-en-2-amine;propane-1-sulfonic acid

C8H19NO3S — CID 175014884

IUPAC2-methylbut-3-en-2-amine;propane-1-sulfonic acid
SMILESC=CC(C)(C)N.CCCS(=O)(=O)O
InChIInChI=1S/C5H11N.C3H8O3S/c1-4-5(2,3)6;1-2-3-7(4,5)6/h4H,1,6H2,2-3H3;2-3H2,1H3,(H,4,5,6)
InChIKeyVNPONRVHNAGYKN-UHFFFAOYSA-N
MW209.31 g/mol
LogP1.19
Rot. Bonds3

About 2-methylbut-3-en-2-amine;propane-1-sulfonic acid

2-methylbut-3-en-2-amine;propane-1-sulfonic acid (PubChem CID 175014884) has the molecular formula C8H19NO3S and a molecular weight of 209.31 g/mol. Its IUPAC name is 2-methylbut-3-en-2-amine;propane-1-sulfonic acid.

Molecular Properties

Compound Name2-methylbut-3-en-2-amine;propane-1-sulfonic acid
PubChem CID175014884
Molecular FormulaC8H19NO3S
Molecular Weight209.31 g/mol
Exact Mass209.11
IUPAC Name2-methylbut-3-en-2-amine;propane-1-sulfonic acid
SMILESC=CC(C)(C)N.CCCS(=O)(=O)O
InChIInChI=1S/C5H11N.C3H8O3S/c1-4-5(2,3)6;1-2-3-7(4,5)6/h4H,1,6H2,2-3H3;2-3H2,1H3,(H,4,5,6)
InChIKeyVNPONRVHNAGYKN-UHFFFAOYSA-N
XLogP1.19
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 51.19
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 2-methylbut-3-en-2-amine;propane-1-sulfonic acid?
The IUPAC name of 2-methylbut-3-en-2-amine;propane-1-sulfonic acid (CID 175014884) is 2-methylbut-3-en-2-amine;propane-1-sulfonic acid.
What is the SMILES notation for 2-methylbut-3-en-2-amine;propane-1-sulfonic acid?
The canonical SMILES for 2-methylbut-3-en-2-amine;propane-1-sulfonic acid is C=CC(C)(C)N.CCCS(=O)(=O)O.
What is the InChIKey of 2-methylbut-3-en-2-amine;propane-1-sulfonic acid?
The InChIKey is VNPONRVHNAGYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N.C3H8O3S/c1-4-5(2,3)6;1-2-3-7(4,5)6/h4H,1,6H2,2-3H3;2-3H2,1H3,(H,4,5,6).
What are the key properties of 2-methylbut-3-en-2-amine;propane-1-sulfonic acid?
2-methylbut-3-en-2-amine;propane-1-sulfonic acid has a molecular weight of 209.31 g/mol, XLogP of 1.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbut-3-en-2-amine;propane-1-sulfonic acid is sourced from PubChem (CID 175014884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).