3-(1,3-thiazol-2-yl)propane-1-sulfonic acid

C6H9NO3S2 — CID 20572279

IUPAC3-(1,3-thiazol-2-yl)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCc1nccs1
InChIInChI=1S/C6H9NO3S2/c8-12(9,10)5-1-2-6-7-3-4-11-6/h3-4H,1-2,5H2,(H,8,9,10)
InChIKeyAULSJJLLDOAFIF-UHFFFAOYSA-N
MW207.28 g/mol
LogP0.96
Rot. Bonds4

About 3-(1,3-thiazol-2-yl)propane-1-sulfonic acid

3-(1,3-thiazol-2-yl)propane-1-sulfonic acid (PubChem CID 20572279) has the molecular formula C6H9NO3S2 and a molecular weight of 207.28 g/mol. Its IUPAC name is 3-(1,3-thiazol-2-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(1,3-thiazol-2-yl)propane-1-sulfonic acid
PubChem CID20572279
Molecular FormulaC6H9NO3S2
Molecular Weight207.28 g/mol
Exact Mass207.00
IUPAC Name3-(1,3-thiazol-2-yl)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCc1nccs1
InChIInChI=1S/C6H9NO3S2/c8-12(9,10)5-1-2-6-7-3-4-11-6/h3-4H,1-2,5H2,(H,8,9,10)
InChIKeyAULSJJLLDOAFIF-UHFFFAOYSA-N
XLogP0.96
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(1,3-thiazol-2-yl)propane-1-sulfonic acid?
The IUPAC name of 3-(1,3-thiazol-2-yl)propane-1-sulfonic acid (CID 20572279) is 3-(1,3-thiazol-2-yl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(1,3-thiazol-2-yl)propane-1-sulfonic acid?
The canonical SMILES for 3-(1,3-thiazol-2-yl)propane-1-sulfonic acid is O=S(=O)(O)CCCc1nccs1.
What is the InChIKey of 3-(1,3-thiazol-2-yl)propane-1-sulfonic acid?
The InChIKey is AULSJJLLDOAFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO3S2/c8-12(9,10)5-1-2-6-7-3-4-11-6/h3-4H,1-2,5H2,(H,8,9,10).
What are the key properties of 3-(1,3-thiazol-2-yl)propane-1-sulfonic acid?
3-(1,3-thiazol-2-yl)propane-1-sulfonic acid has a molecular weight of 207.28 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-thiazol-2-yl)propane-1-sulfonic acid is sourced from PubChem (CID 20572279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).