2,3-dimethylthieno[2,3-g][1,2]benzothiazol-2-ium

C11H10NS2+ — CID 17388521

IUPAC2,3-dimethylthieno[2,3-g][1,2]benzothiazol-2-ium
SMILESCc1c2ccc3sccc3c2s[n+]1C
InChIInChI=1S/C11H10NS2/c1-7-8-3-4-10-9(5-6-13-10)11(8)14-12(7)2/h3-6H,1-2H3/q+1
InChIKeyPPBAPEFVUJTWQX-UHFFFAOYSA-N
MW220.34 g/mol
LogP3.25
Rot. Bonds

About 2,3-dimethylthieno[2,3-g][1,2]benzothiazol-2-ium

2,3-dimethylthieno[2,3-g][1,2]benzothiazol-2-ium (PubChem CID 17388521) has the molecular formula C11H10NS2+ and a molecular weight of 220.34 g/mol. Its IUPAC name is 2,3-dimethylthieno[2,3-g][1,2]benzothiazol-2-ium.

Molecular Properties

Compound Name2,3-dimethylthieno[2,3-g][1,2]benzothiazol-2-ium
PubChem CID17388521
Molecular FormulaC11H10NS2+
Molecular Weight220.34 g/mol
Exact Mass220.02
IUPAC Name2,3-dimethylthieno[2,3-g][1,2]benzothiazol-2-ium
SMILESCc1c2ccc3sccc3c2s[n+]1C
InChIInChI=1S/C11H10NS2/c1-7-8-3-4-10-9(5-6-13-10)11(8)14-12(7)2/h3-6H,1-2H3/q+1
InChIKeyPPBAPEFVUJTWQX-UHFFFAOYSA-N
XLogP3.25
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylthieno[2,3-g][1,2]benzothiazol-2-ium?
The IUPAC name of 2,3-dimethylthieno[2,3-g][1,2]benzothiazol-2-ium (CID 17388521) is 2,3-dimethylthieno[2,3-g][1,2]benzothiazol-2-ium.
What is the SMILES notation for 2,3-dimethylthieno[2,3-g][1,2]benzothiazol-2-ium?
The canonical SMILES for 2,3-dimethylthieno[2,3-g][1,2]benzothiazol-2-ium is Cc1c2ccc3sccc3c2s[n+]1C.
What is the InChIKey of 2,3-dimethylthieno[2,3-g][1,2]benzothiazol-2-ium?
The InChIKey is PPBAPEFVUJTWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10NS2/c1-7-8-3-4-10-9(5-6-13-10)11(8)14-12(7)2/h3-6H,1-2H3/q+1.
What are the key properties of 2,3-dimethylthieno[2,3-g][1,2]benzothiazol-2-ium?
2,3-dimethylthieno[2,3-g][1,2]benzothiazol-2-ium has a molecular weight of 220.34 g/mol, XLogP of 3.25, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylthieno[2,3-g][1,2]benzothiazol-2-ium is sourced from PubChem (CID 17388521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).