2-(dimethylamino)propane-1-sulfonic acid

C5H13NO3S — CID 14597816

IUPAC2-(dimethylamino)propane-1-sulfonic acid
SMILESCC(CS(=O)(=O)O)N(C)C
InChIInChI=1S/C5H13NO3S/c1-5(6(2)3)4-10(7,8)9/h5H,4H2,1-3H3,(H,7,8,9)
InChIKeyZLJIZUVLWWZHQB-UHFFFAOYSA-N
MW167.23 g/mol
LogP-0.18
Rot. Bonds3

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

2-(dimethylamino)propane-1-sulfonic acid (PubChem CID 14597816) has the molecular formula C5H13NO3S and a molecular weight of 167.23 g/mol. Its IUPAC name is 2-(dimethylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name2-(dimethylamino)propane-1-sulfonic acid
PubChem CID14597816
Molecular FormulaC5H13NO3S
Molecular Weight167.23 g/mol
Exact Mass167.06
IUPAC Name2-(dimethylamino)propane-1-sulfonic acid
SMILESCC(CS(=O)(=O)O)N(C)C
InChIInChI=1S/C5H13NO3S/c1-5(6(2)3)4-10(7,8)9/h5H,4H2,1-3H3,(H,7,8,9)
InChIKeyZLJIZUVLWWZHQB-UHFFFAOYSA-N
XLogP-0.18
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.23
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
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-(dimethylamino)propane-1-sulfonic acid?
The IUPAC name of 2-(dimethylamino)propane-1-sulfonic acid (CID 14597816) is 2-(dimethylamino)propane-1-sulfonic acid.
What is the SMILES notation for 2-(dimethylamino)propane-1-sulfonic acid?
The canonical SMILES for 2-(dimethylamino)propane-1-sulfonic acid is CC(CS(=O)(=O)O)N(C)C.
What is the InChIKey of 2-(dimethylamino)propane-1-sulfonic acid?
The InChIKey is ZLJIZUVLWWZHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO3S/c1-5(6(2)3)4-10(7,8)9/h5H,4H2,1-3H3,(H,7,8,9).
What are the key properties of 2-(dimethylamino)propane-1-sulfonic acid?
2-(dimethylamino)propane-1-sulfonic acid has a molecular weight of 167.23 g/mol, XLogP of -0.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)propane-1-sulfonic acid is sourced from PubChem (CID 14597816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).