4-(2,5-dimethyl-1,3-benzothiazol-3-ium-3-yl)butane-2-sulfonate

C13H17NO3S2 — CID 2841565

IUPAC4-(2,5-dimethyl-1,3-benzothiazol-3-ium-3-yl)butane-2-sulfonate
SMILESCc1ccc2sc(C)[n+](CCC(C)S(=O)(=O)[O-])c2c1
InChIInChI=1S/C13H17NO3S2/c1-9-4-5-13-12(8-9)14(11(3)18-13)7-6-10(2)19(15,16)17/h4-5,8,10H,6-7H2,1-3H3
InChIKeyYOADRIRJKGAPFT-UHFFFAOYSA-N
MW299.42 g/mol
LogP2.13
Rot. Bonds4

About 4-(2,5-dimethyl-1,3-benzothiazol-3-ium-3-yl)butane-2-sulfonate

4-(2,5-dimethyl-1,3-benzothiazol-3-ium-3-yl)butane-2-sulfonate (PubChem CID 2841565) has the molecular formula C13H17NO3S2 and a molecular weight of 299.42 g/mol. Its IUPAC name is 4-(2,5-dimethyl-1,3-benzothiazol-3-ium-3-yl)butane-2-sulfonate.

Molecular Properties

Compound Name4-(2,5-dimethyl-1,3-benzothiazol-3-ium-3-yl)butane-2-sulfonate
PubChem CID2841565
Molecular FormulaC13H17NO3S2
Molecular Weight299.42 g/mol
Exact Mass299.06
IUPAC Name4-(2,5-dimethyl-1,3-benzothiazol-3-ium-3-yl)butane-2-sulfonate
SMILESCc1ccc2sc(C)[n+](CCC(C)S(=O)(=O)[O-])c2c1
InChIInChI=1S/C13H17NO3S2/c1-9-4-5-13-12(8-9)14(11(3)18-13)7-6-10(2)19(15,16)17/h4-5,8,10H,6-7H2,1-3H3
InChIKeyYOADRIRJKGAPFT-UHFFFAOYSA-N
XLogP2.13
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 52.13
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 4-(2,5-dimethyl-1,3-benzothiazol-3-ium-3-yl)butane-2-sulfonate?
The IUPAC name of 4-(2,5-dimethyl-1,3-benzothiazol-3-ium-3-yl)butane-2-sulfonate (CID 2841565) is 4-(2,5-dimethyl-1,3-benzothiazol-3-ium-3-yl)butane-2-sulfonate.
What is the SMILES notation for 4-(2,5-dimethyl-1,3-benzothiazol-3-ium-3-yl)butane-2-sulfonate?
The canonical SMILES for 4-(2,5-dimethyl-1,3-benzothiazol-3-ium-3-yl)butane-2-sulfonate is Cc1ccc2sc(C)[n+](CCC(C)S(=O)(=O)[O-])c2c1.
What is the InChIKey of 4-(2,5-dimethyl-1,3-benzothiazol-3-ium-3-yl)butane-2-sulfonate?
The InChIKey is YOADRIRJKGAPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S2/c1-9-4-5-13-12(8-9)14(11(3)18-13)7-6-10(2)19(15,16)17/h4-5,8,10H,6-7H2,1-3H3.
What are the key properties of 4-(2,5-dimethyl-1,3-benzothiazol-3-ium-3-yl)butane-2-sulfonate?
4-(2,5-dimethyl-1,3-benzothiazol-3-ium-3-yl)butane-2-sulfonate has a molecular weight of 299.42 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethyl-1,3-benzothiazol-3-ium-3-yl)butane-2-sulfonate is sourced from PubChem (CID 2841565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).