3-(2-methyl-1,3-thiazol-3-ium-3-yl)propane-1-sulfonate

C7H11NO3S2 — CID 21043331

IUPAC3-(2-methyl-1,3-thiazol-3-ium-3-yl)propane-1-sulfonate
SMILESCc1scc[n+]1CCCS(=O)(=O)[O-]
InChIInChI=1S/C7H11NO3S2/c1-7-8(4-5-12-7)3-2-6-13(9,10)11/h4-5H,2-3,6H2,1H3
InChIKeyLHNGKOMEZXFUBI-UHFFFAOYSA-N
MW221.30 g/mol
LogP0.28
Rot. Bonds4

About 3-(2-methyl-1,3-thiazol-3-ium-3-yl)propane-1-sulfonate

3-(2-methyl-1,3-thiazol-3-ium-3-yl)propane-1-sulfonate (PubChem CID 21043331) has the molecular formula C7H11NO3S2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 3-(2-methyl-1,3-thiazol-3-ium-3-yl)propane-1-sulfonate.

Molecular Properties

Compound Name3-(2-methyl-1,3-thiazol-3-ium-3-yl)propane-1-sulfonate
PubChem CID21043331
Molecular FormulaC7H11NO3S2
Molecular Weight221.30 g/mol
Exact Mass221.02
IUPAC Name3-(2-methyl-1,3-thiazol-3-ium-3-yl)propane-1-sulfonate
SMILESCc1scc[n+]1CCCS(=O)(=O)[O-]
InChIInChI=1S/C7H11NO3S2/c1-7-8(4-5-12-7)3-2-6-13(9,10)11/h4-5H,2-3,6H2,1H3
InChIKeyLHNGKOMEZXFUBI-UHFFFAOYSA-N
XLogP0.28
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-1,3-thiazol-3-ium-3-yl)propane-1-sulfonate?
The IUPAC name of 3-(2-methyl-1,3-thiazol-3-ium-3-yl)propane-1-sulfonate (CID 21043331) is 3-(2-methyl-1,3-thiazol-3-ium-3-yl)propane-1-sulfonate.
What is the SMILES notation for 3-(2-methyl-1,3-thiazol-3-ium-3-yl)propane-1-sulfonate?
The canonical SMILES for 3-(2-methyl-1,3-thiazol-3-ium-3-yl)propane-1-sulfonate is Cc1scc[n+]1CCCS(=O)(=O)[O-].
What is the InChIKey of 3-(2-methyl-1,3-thiazol-3-ium-3-yl)propane-1-sulfonate?
The InChIKey is LHNGKOMEZXFUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3S2/c1-7-8(4-5-12-7)3-2-6-13(9,10)11/h4-5H,2-3,6H2,1H3.
What are the key properties of 3-(2-methyl-1,3-thiazol-3-ium-3-yl)propane-1-sulfonate?
3-(2-methyl-1,3-thiazol-3-ium-3-yl)propane-1-sulfonate has a molecular weight of 221.30 g/mol, XLogP of 0.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-1,3-thiazol-3-ium-3-yl)propane-1-sulfonate is sourced from PubChem (CID 21043331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).