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

C11H14NO3S2+ — CID 22332860

IUPAC3-(3-methyl-1,2-benzothiazol-2-ium-2-yl)propane-1-sulfonic acid
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/p+1
InChIKeySLYIISAERZPKFQ-UHFFFAOYSA-O
MW272.37 g/mol
LogP1.78
Rot. Bonds4

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

3-(3-methyl-1,2-benzothiazol-2-ium-2-yl)propane-1-sulfonic acid (PubChem CID 22332860) has the molecular formula C11H14NO3S2+ and a molecular weight of 272.37 g/mol. Its IUPAC name is 3-(3-methyl-1,2-benzothiazol-2-ium-2-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(3-methyl-1,2-benzothiazol-2-ium-2-yl)propane-1-sulfonic acid
PubChem CID22332860
Molecular FormulaC11H14NO3S2+
Molecular Weight272.37 g/mol
Exact Mass272.04
IUPAC Name3-(3-methyl-1,2-benzothiazol-2-ium-2-yl)propane-1-sulfonic acid
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/p+1
InChIKeySLYIISAERZPKFQ-UHFFFAOYSA-O
XLogP1.78
TPSA58.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3-methyl-1,2-benzothiazol-2-ium-2-yl)propane-1-sulfonic acid?
The IUPAC name of 3-(3-methyl-1,2-benzothiazol-2-ium-2-yl)propane-1-sulfonic acid (CID 22332860) is 3-(3-methyl-1,2-benzothiazol-2-ium-2-yl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(3-methyl-1,2-benzothiazol-2-ium-2-yl)propane-1-sulfonic acid?
The canonical SMILES for 3-(3-methyl-1,2-benzothiazol-2-ium-2-yl)propane-1-sulfonic acid is Cc1c2ccccc2s[n+]1CCCS(=O)(=O)O.
What is the InChIKey of 3-(3-methyl-1,2-benzothiazol-2-ium-2-yl)propane-1-sulfonic acid?
The InChIKey is SLYIISAERZPKFQ-UHFFFAOYSA-O. 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/p+1.
What are the key properties of 3-(3-methyl-1,2-benzothiazol-2-ium-2-yl)propane-1-sulfonic acid?
3-(3-methyl-1,2-benzothiazol-2-ium-2-yl)propane-1-sulfonic acid has a molecular weight of 272.37 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-1,2-benzothiazol-2-ium-2-yl)propane-1-sulfonic acid is sourced from PubChem (CID 22332860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).