3-(dimethylamino)propane-1-sulfonic acid

C5H13NO3S — CID 10313281

IUPAC3-(dimethylamino)propane-1-sulfonic acid
SMILESCN(C)CCCS(=O)(=O)O
InChIInChI=1S/C5H13NO3S/c1-6(2)4-3-5-10(7,8)9/h3-5H2,1-2H3,(H,7,8,9)
InChIKeyGYJNVSAUBGJVLV-UHFFFAOYSA-N
MW167.23 g/mol
LogP-0.17
Rot. Bonds4

About 3-(dimethylamino)propane-1-sulfonic acid

3-(dimethylamino)propane-1-sulfonic acid (PubChem CID 10313281) has the molecular formula C5H13NO3S and a molecular weight of 167.23 g/mol. Its IUPAC name is 3-(dimethylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(dimethylamino)propane-1-sulfonic acid
PubChem CID10313281
Molecular FormulaC5H13NO3S
Molecular Weight167.23 g/mol
Exact Mass167.06
IUPAC Name3-(dimethylamino)propane-1-sulfonic acid
SMILESCN(C)CCCS(=O)(=O)O
InChIInChI=1S/C5H13NO3S/c1-6(2)4-3-5-10(7,8)9/h3-5H2,1-2H3,(H,7,8,9)
InChIKeyGYJNVSAUBGJVLV-UHFFFAOYSA-N
XLogP-0.17
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.23
LogP ≤ 5-0.17
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 3-(dimethylamino)propane-1-sulfonic acid?
The IUPAC name of 3-(dimethylamino)propane-1-sulfonic acid (CID 10313281) is 3-(dimethylamino)propane-1-sulfonic acid.
What is the SMILES notation for 3-(dimethylamino)propane-1-sulfonic acid?
The canonical SMILES for 3-(dimethylamino)propane-1-sulfonic acid is CN(C)CCCS(=O)(=O)O.
What is the InChIKey of 3-(dimethylamino)propane-1-sulfonic acid?
The InChIKey is GYJNVSAUBGJVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO3S/c1-6(2)4-3-5-10(7,8)9/h3-5H2,1-2H3,(H,7,8,9).
What are the key properties of 3-(dimethylamino)propane-1-sulfonic acid?
3-(dimethylamino)propane-1-sulfonic acid has a molecular weight of 167.23 g/mol, XLogP of -0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)propane-1-sulfonic acid is sourced from PubChem (CID 10313281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).