2-methyl-1-(prop-1-enylamino)propane-1-sulfonic acid

C7H15NO3S — CID 150577228

IUPAC2-methyl-1-(prop-1-enylamino)propane-1-sulfonic acid
SMILESCC=CNC(C(C)C)S(=O)(=O)O
InChIInChI=1S/C7H15NO3S/c1-4-5-8-7(6(2)3)12(9,10)11/h4-8H,1-3H3,(H,9,10,11)
InChIKeyINBOCTSYHAIUOI-UHFFFAOYSA-N
MW193.27 g/mol
LogP0.98
Rot. Bonds4

About 2-methyl-1-(prop-1-enylamino)propane-1-sulfonic acid

2-methyl-1-(prop-1-enylamino)propane-1-sulfonic acid (PubChem CID 150577228) has the molecular formula C7H15NO3S and a molecular weight of 193.27 g/mol. Its IUPAC name is 2-methyl-1-(prop-1-enylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name2-methyl-1-(prop-1-enylamino)propane-1-sulfonic acid
PubChem CID150577228
Molecular FormulaC7H15NO3S
Molecular Weight193.27 g/mol
Exact Mass193.08
IUPAC Name2-methyl-1-(prop-1-enylamino)propane-1-sulfonic acid
SMILESCC=CNC(C(C)C)S(=O)(=O)O
InChIInChI=1S/C7H15NO3S/c1-4-5-8-7(6(2)3)12(9,10)11/h4-8H,1-3H3,(H,9,10,11)
InChIKeyINBOCTSYHAIUOI-UHFFFAOYSA-N
XLogP0.98
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-methyl-1-(prop-1-enylamino)propane-1-sulfonic acid?
The IUPAC name of 2-methyl-1-(prop-1-enylamino)propane-1-sulfonic acid (CID 150577228) is 2-methyl-1-(prop-1-enylamino)propane-1-sulfonic acid.
What is the SMILES notation for 2-methyl-1-(prop-1-enylamino)propane-1-sulfonic acid?
The canonical SMILES for 2-methyl-1-(prop-1-enylamino)propane-1-sulfonic acid is CC=CNC(C(C)C)S(=O)(=O)O.
What is the InChIKey of 2-methyl-1-(prop-1-enylamino)propane-1-sulfonic acid?
The InChIKey is INBOCTSYHAIUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO3S/c1-4-5-8-7(6(2)3)12(9,10)11/h4-8H,1-3H3,(H,9,10,11).
What are the key properties of 2-methyl-1-(prop-1-enylamino)propane-1-sulfonic acid?
2-methyl-1-(prop-1-enylamino)propane-1-sulfonic acid has a molecular weight of 193.27 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(prop-1-enylamino)propane-1-sulfonic acid is sourced from PubChem (CID 150577228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).