3-methyl-2-methylsulfonyl-1,3-benzothiazol-3-ium iodide

C9H10INO2S2 — CID 66648436

IUPAC3-methyl-2-methylsulfonyl-1,3-benzothiazol-3-ium iodide
SMILESC[n+]1c(S(C)(=O)=O)sc2ccccc21.[I-]
InChIInChI=1S/C9H10NO2S2.HI/c1-10-7-5-3-4-6-8(7)13-9(10)14(2,11)12;/h3-6H,1-2H3;1H/q+1;/p-1
InChIKeyACIHIDRDHBWUHN-UHFFFAOYSA-M
MW355.22 g/mol
LogP-1.87
Rot. Bonds1

About 3-methyl-2-methylsulfonyl-1,3-benzothiazol-3-ium iodide

3-methyl-2-methylsulfonyl-1,3-benzothiazol-3-ium iodide (PubChem CID 66648436) has the molecular formula C9H10INO2S2 and a molecular weight of 355.22 g/mol. Its IUPAC name is 3-methyl-2-methylsulfonyl-1,3-benzothiazol-3-ium iodide.

Molecular Properties

Compound Name3-methyl-2-methylsulfonyl-1,3-benzothiazol-3-ium iodide
PubChem CID66648436
Molecular FormulaC9H10INO2S2
Molecular Weight355.22 g/mol
Exact Mass354.92
IUPAC Name3-methyl-2-methylsulfonyl-1,3-benzothiazol-3-ium iodide
SMILESC[n+]1c(S(C)(=O)=O)sc2ccccc21.[I-]
InChIInChI=1S/C9H10NO2S2.HI/c1-10-7-5-3-4-6-8(7)13-9(10)14(2,11)12;/h3-6H,1-2H3;1H/q+1;/p-1
InChIKeyACIHIDRDHBWUHN-UHFFFAOYSA-M
XLogP-1.87
TPSA38.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.22
LogP ≤ 5-1.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-methyl-2-methylsulfonyl-1,3-benzothiazol-3-ium iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-methylsulfonyl-1,3-benzothiazol-3-ium iodide?
The IUPAC name of 3-methyl-2-methylsulfonyl-1,3-benzothiazol-3-ium iodide (CID 66648436) is 3-methyl-2-methylsulfonyl-1,3-benzothiazol-3-ium iodide.
What is the SMILES notation for 3-methyl-2-methylsulfonyl-1,3-benzothiazol-3-ium iodide?
The canonical SMILES for 3-methyl-2-methylsulfonyl-1,3-benzothiazol-3-ium iodide is C[n+]1c(S(C)(=O)=O)sc2ccccc21.[I-].
What is the InChIKey of 3-methyl-2-methylsulfonyl-1,3-benzothiazol-3-ium iodide?
The InChIKey is ACIHIDRDHBWUHN-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H10NO2S2.HI/c1-10-7-5-3-4-6-8(7)13-9(10)14(2,11)12;/h3-6H,1-2H3;1H/q+1;/p-1.
What are the key properties of 3-methyl-2-methylsulfonyl-1,3-benzothiazol-3-ium iodide?
3-methyl-2-methylsulfonyl-1,3-benzothiazol-3-ium iodide has a molecular weight of 355.22 g/mol, XLogP of -1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-methylsulfonyl-1,3-benzothiazol-3-ium iodide is sourced from PubChem (CID 66648436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).