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

C11H13NO3S2 — CID 22332859

IUPAC3-(3-methyl-1,2-benzothiazol-2-ium-2-yl)propane-1-sulfonate
SMILESCc1c2ccccc2s[n+]1CCCS(=O)(=O)[O-]
InChIInChI=1S/C11H13NO3S2/c1-9-10-5-2-3-6-11(10)16-12(9)7-4-8-17(13,14)15/h2-3,5-6H,4,7-8H2,1H3
InChIKeySLYIISAERZPKFQ-UHFFFAOYSA-N
MW271.36 g/mol
LogP1.43
Rot. Bonds4

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

3-(3-methyl-1,2-benzothiazol-2-ium-2-yl)propane-1-sulfonate (PubChem CID 22332859) has the molecular formula C11H13NO3S2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-(3-methyl-1,2-benzothiazol-2-ium-2-yl)propane-1-sulfonate.

Molecular Properties

Compound Name3-(3-methyl-1,2-benzothiazol-2-ium-2-yl)propane-1-sulfonate
PubChem CID22332859
Molecular FormulaC11H13NO3S2
Molecular Weight271.36 g/mol
Exact Mass271.03
IUPAC Name3-(3-methyl-1,2-benzothiazol-2-ium-2-yl)propane-1-sulfonate
SMILESCc1c2ccccc2s[n+]1CCCS(=O)(=O)[O-]
InChIInChI=1S/C11H13NO3S2/c1-9-10-5-2-3-6-11(10)16-12(9)7-4-8-17(13,14)15/h2-3,5-6H,4,7-8H2,1H3
InChIKeySLYIISAERZPKFQ-UHFFFAOYSA-N
XLogP1.43
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.43
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'}

Analyze 3-(3-methyl-1,2-benzothiazol-2-ium-2-yl)propane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-1,2-benzothiazol-2-ium-2-yl)propane-1-sulfonate?
The IUPAC name of 3-(3-methyl-1,2-benzothiazol-2-ium-2-yl)propane-1-sulfonate (CID 22332859) is 3-(3-methyl-1,2-benzothiazol-2-ium-2-yl)propane-1-sulfonate.
What is the SMILES notation for 3-(3-methyl-1,2-benzothiazol-2-ium-2-yl)propane-1-sulfonate?
The canonical SMILES for 3-(3-methyl-1,2-benzothiazol-2-ium-2-yl)propane-1-sulfonate is Cc1c2ccccc2s[n+]1CCCS(=O)(=O)[O-].
What is the InChIKey of 3-(3-methyl-1,2-benzothiazol-2-ium-2-yl)propane-1-sulfonate?
The InChIKey is SLYIISAERZPKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S2/c1-9-10-5-2-3-6-11(10)16-12(9)7-4-8-17(13,14)15/h2-3,5-6H,4,7-8H2,1H3.
What are the key properties of 3-(3-methyl-1,2-benzothiazol-2-ium-2-yl)propane-1-sulfonate?
3-(3-methyl-1,2-benzothiazol-2-ium-2-yl)propane-1-sulfonate has a molecular weight of 271.36 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-1,2-benzothiazol-2-ium-2-yl)propane-1-sulfonate is sourced from PubChem (CID 22332859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).