4-(1,3-benzothiazol-3-ium-3-yl)butane-1-sulfonic acid

C11H14NO3S2+ — CID 5172034

IUPAC4-(1,3-benzothiazol-3-ium-3-yl)butane-1-sulfonic acid
SMILESO=S(=O)(O)CCCC[n+]1csc2ccccc21
InChIInChI=1S/C11H13NO3S2/c13-17(14,15)8-4-3-7-12-9-16-11-6-2-1-5-10(11)12/h1-2,5-6,9H,3-4,7-8H2/p+1
InChIKeyAJVSZFZZNQFYQS-UHFFFAOYSA-O
MW272.37 g/mol
LogP1.86
Rot. Bonds5

About 4-(1,3-benzothiazol-3-ium-3-yl)butane-1-sulfonic acid

4-(1,3-benzothiazol-3-ium-3-yl)butane-1-sulfonic acid (PubChem CID 5172034) has the molecular formula C11H14NO3S2+ and a molecular weight of 272.37 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-3-ium-3-yl)butane-1-sulfonic acid.

Molecular Properties

Compound Name4-(1,3-benzothiazol-3-ium-3-yl)butane-1-sulfonic acid
PubChem CID5172034
Molecular FormulaC11H14NO3S2+
Molecular Weight272.37 g/mol
Exact Mass272.04
IUPAC Name4-(1,3-benzothiazol-3-ium-3-yl)butane-1-sulfonic acid
SMILESO=S(=O)(O)CCCC[n+]1csc2ccccc21
InChIInChI=1S/C11H13NO3S2/c13-17(14,15)8-4-3-7-12-9-16-11-6-2-1-5-10(11)12/h1-2,5-6,9H,3-4,7-8H2/p+1
InChIKeyAJVSZFZZNQFYQS-UHFFFAOYSA-O
XLogP1.86
TPSA58.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-nonyl-1,3-benzothiazol-3-ium
CID 72734630
3-heptyl-1,3-benzothiazol-3-ium iodide
CID 67728980
3-(2-bromoethyl)-1,3-benzothiazol-3-ium
CID 10406821
3-propyl-1,3-benzothiazol-3-ium;trifluoromethanesulfonate
CID 155045904
bis(3-propyl-1,3-benzothiazol-3-ium);dibromide;dihydrate
CID 139150493
4-(2-amino-4-phenyl-1,3-thiazol-3-ium-3-yl)butane-1-sulfonic acid
CID 5029743
4-(2-ethenylpyridin-1-ium-1-yl)butane-1-sulfonic acid hydroxide
CID 18964366
3-(2-methylpropyl)-1,3-benzothiazol-3-ium iodide
CID 6453914
3-[[3-(1,3-benzothiazol-3-ium-3-ylmethyl)phenyl]methyl]-1,3-benzothiazol-3-ium;dibromide;hydrochloride
CID 51056952
2-(1,3-benzothiazol-3-ium-3-yl)-N-propylacetamide
CID 2842813
3-(9-methylacridin-10-ium-10-yl)propane-1-sulfonic acid hydroxide
CID 87061490
butane-1,4-disulfonic acid;ethene
CID 173210763

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-3-ium-3-yl)butane-1-sulfonic acid?
The IUPAC name of 4-(1,3-benzothiazol-3-ium-3-yl)butane-1-sulfonic acid (CID 5172034) is 4-(1,3-benzothiazol-3-ium-3-yl)butane-1-sulfonic acid.
What is the SMILES notation for 4-(1,3-benzothiazol-3-ium-3-yl)butane-1-sulfonic acid?
The canonical SMILES for 4-(1,3-benzothiazol-3-ium-3-yl)butane-1-sulfonic acid is O=S(=O)(O)CCCC[n+]1csc2ccccc21.
What is the InChIKey of 4-(1,3-benzothiazol-3-ium-3-yl)butane-1-sulfonic acid?
The InChIKey is AJVSZFZZNQFYQS-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H13NO3S2/c13-17(14,15)8-4-3-7-12-9-16-11-6-2-1-5-10(11)12/h1-2,5-6,9H,3-4,7-8H2/p+1.
What are the key properties of 4-(1,3-benzothiazol-3-ium-3-yl)butane-1-sulfonic acid?
4-(1,3-benzothiazol-3-ium-3-yl)butane-1-sulfonic acid has a molecular weight of 272.37 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-3-ium-3-yl)butane-1-sulfonic acid is sourced from PubChem (CID 5172034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).