1-(methylamino)propane-2-sulfonic acid

C4H11NO3S — CID 21063675

IUPAC1-(methylamino)propane-2-sulfonic acid
SMILESCNCC(C)S(=O)(=O)O
InChIInChI=1S/C4H11NO3S/c1-4(3-5-2)9(6,7)8/h4-5H,3H2,1-2H3,(H,6,7,8)
InChIKeyUPGWYPKWRCHPET-UHFFFAOYSA-N
MW153.20 g/mol
LogP-0.52
Rot. Bonds3

About 1-(methylamino)propane-2-sulfonic acid

1-(methylamino)propane-2-sulfonic acid (PubChem CID 21063675) has the molecular formula C4H11NO3S and a molecular weight of 153.20 g/mol. Its IUPAC name is 1-(methylamino)propane-2-sulfonic acid.

Molecular Properties

Compound Name1-(methylamino)propane-2-sulfonic acid
PubChem CID21063675
Molecular FormulaC4H11NO3S
Molecular Weight153.20 g/mol
Exact Mass153.05
IUPAC Name1-(methylamino)propane-2-sulfonic acid
SMILESCNCC(C)S(=O)(=O)O
InChIInChI=1S/C4H11NO3S/c1-4(3-5-2)9(6,7)8/h4-5H,3H2,1-2H3,(H,6,7,8)
InChIKeyUPGWYPKWRCHPET-UHFFFAOYSA-N
XLogP-0.52
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.20
LogP ≤ 5-0.52
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 1-(methylamino)propane-2-sulfonic acid?
The IUPAC name of 1-(methylamino)propane-2-sulfonic acid (CID 21063675) is 1-(methylamino)propane-2-sulfonic acid.
What is the SMILES notation for 1-(methylamino)propane-2-sulfonic acid?
The canonical SMILES for 1-(methylamino)propane-2-sulfonic acid is CNCC(C)S(=O)(=O)O.
What is the InChIKey of 1-(methylamino)propane-2-sulfonic acid?
The InChIKey is UPGWYPKWRCHPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11NO3S/c1-4(3-5-2)9(6,7)8/h4-5H,3H2,1-2H3,(H,6,7,8).
What are the key properties of 1-(methylamino)propane-2-sulfonic acid?
1-(methylamino)propane-2-sulfonic acid has a molecular weight of 153.20 g/mol, XLogP of -0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)propane-2-sulfonic acid is sourced from PubChem (CID 21063675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).