3-(2,5,7-trimethyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate

C13H17NO3S2 — CID 3108947

IUPAC3-(2,5,7-trimethyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate
SMILESCc1cc(C)c2sc(C)[n+](CCCS(=O)(=O)[O-])c2c1
InChIInChI=1S/C13H17NO3S2/c1-9-7-10(2)13-12(8-9)14(11(3)18-13)5-4-6-19(15,16)17/h7-8H,4-6H2,1-3H3
InChIKeyOWNSUCFKXCIRGE-UHFFFAOYSA-N
MW299.42 g/mol
LogP2.05
Rot. Bonds4

About 3-(2,5,7-trimethyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate

3-(2,5,7-trimethyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate (PubChem CID 3108947) has the molecular formula C13H17NO3S2 and a molecular weight of 299.42 g/mol. Its IUPAC name is 3-(2,5,7-trimethyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate.

Molecular Properties

Compound Name3-(2,5,7-trimethyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate
PubChem CID3108947
Molecular FormulaC13H17NO3S2
Molecular Weight299.42 g/mol
Exact Mass299.06
IUPAC Name3-(2,5,7-trimethyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate
SMILESCc1cc(C)c2sc(C)[n+](CCCS(=O)(=O)[O-])c2c1
InChIInChI=1S/C13H17NO3S2/c1-9-7-10(2)13-12(8-9)14(11(3)18-13)5-4-6-19(15,16)17/h7-8H,4-6H2,1-3H3
InChIKeyOWNSUCFKXCIRGE-UHFFFAOYSA-N
XLogP2.05
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 ≤ 52.05
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-(2,5,7-trimethyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate?
The IUPAC name of 3-(2,5,7-trimethyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate (CID 3108947) is 3-(2,5,7-trimethyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate.
What is the SMILES notation for 3-(2,5,7-trimethyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate?
The canonical SMILES for 3-(2,5,7-trimethyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate is Cc1cc(C)c2sc(C)[n+](CCCS(=O)(=O)[O-])c2c1.
What is the InChIKey of 3-(2,5,7-trimethyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate?
The InChIKey is OWNSUCFKXCIRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S2/c1-9-7-10(2)13-12(8-9)14(11(3)18-13)5-4-6-19(15,16)17/h7-8H,4-6H2,1-3H3.
What are the key properties of 3-(2,5,7-trimethyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate?
3-(2,5,7-trimethyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate has a molecular weight of 299.42 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5,7-trimethyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate is sourced from PubChem (CID 3108947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).