5-chloro-2,3-dimethyl-1,2-benzothiazol-2-ium

C9H9ClNS+ — CID 22332834

IUPAC5-chloro-2,3-dimethyl-1,2-benzothiazol-2-ium
SMILESCc1c2cc(Cl)ccc2s[n+]1C
InChIInChI=1S/C9H9ClNS/c1-6-8-5-7(10)3-4-9(8)12-11(6)2/h3-5H,1-2H3/q+1
InChIKeyLQTGHVTVUDDJEZ-UHFFFAOYSA-N
MW198.70 g/mol
LogP2.69
Rot. Bonds

About 5-chloro-2,3-dimethyl-1,2-benzothiazol-2-ium

5-chloro-2,3-dimethyl-1,2-benzothiazol-2-ium (PubChem CID 22332834) has the molecular formula C9H9ClNS+ and a molecular weight of 198.70 g/mol. Its IUPAC name is 5-chloro-2,3-dimethyl-1,2-benzothiazol-2-ium.

Molecular Properties

Compound Name5-chloro-2,3-dimethyl-1,2-benzothiazol-2-ium
PubChem CID22332834
Molecular FormulaC9H9ClNS+
Molecular Weight198.70 g/mol
Exact Mass198.01
IUPAC Name5-chloro-2,3-dimethyl-1,2-benzothiazol-2-ium
SMILESCc1c2cc(Cl)ccc2s[n+]1C
InChIInChI=1S/C9H9ClNS/c1-6-8-5-7(10)3-4-9(8)12-11(6)2/h3-5H,1-2H3/q+1
InChIKeyLQTGHVTVUDDJEZ-UHFFFAOYSA-N
XLogP2.69
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.70
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 5-chloro-2,3-dimethyl-1,2-benzothiazol-2-ium?
The IUPAC name of 5-chloro-2,3-dimethyl-1,2-benzothiazol-2-ium (CID 22332834) is 5-chloro-2,3-dimethyl-1,2-benzothiazol-2-ium.
What is the SMILES notation for 5-chloro-2,3-dimethyl-1,2-benzothiazol-2-ium?
The canonical SMILES for 5-chloro-2,3-dimethyl-1,2-benzothiazol-2-ium is Cc1c2cc(Cl)ccc2s[n+]1C.
What is the InChIKey of 5-chloro-2,3-dimethyl-1,2-benzothiazol-2-ium?
The InChIKey is LQTGHVTVUDDJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClNS/c1-6-8-5-7(10)3-4-9(8)12-11(6)2/h3-5H,1-2H3/q+1.
What are the key properties of 5-chloro-2,3-dimethyl-1,2-benzothiazol-2-ium?
5-chloro-2,3-dimethyl-1,2-benzothiazol-2-ium has a molecular weight of 198.70 g/mol, XLogP of 2.69, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2,3-dimethyl-1,2-benzothiazol-2-ium is sourced from PubChem (CID 22332834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).