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

C9H10NO2S2+ — CID 66648437

IUPAC3-methyl-2-methylsulfonyl-1,3-benzothiazol-3-ium
SMILESC[n+]1c(S(C)(=O)=O)sc2ccccc21
InChIInChI=1S/C9H10NO2S2/c1-10-7-5-3-4-6-8(7)13-9(10)14(2,11)12/h3-6H,1-2H3/q+1
InChIKeyYZTLHJOUVCXKAT-UHFFFAOYSA-N
MW228.32 g/mol
LogP1.13
Rot. Bonds1

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

3-methyl-2-methylsulfonyl-1,3-benzothiazol-3-ium (PubChem CID 66648437) has the molecular formula C9H10NO2S2+ and a molecular weight of 228.32 g/mol. Its IUPAC name is 3-methyl-2-methylsulfonyl-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name3-methyl-2-methylsulfonyl-1,3-benzothiazol-3-ium
PubChem CID66648437
Molecular FormulaC9H10NO2S2+
Molecular Weight228.32 g/mol
Exact Mass228.01
IUPAC Name3-methyl-2-methylsulfonyl-1,3-benzothiazol-3-ium
SMILESC[n+]1c(S(C)(=O)=O)sc2ccccc21
InChIInChI=1S/C9H10NO2S2/c1-10-7-5-3-4-6-8(7)13-9(10)14(2,11)12/h3-6H,1-2H3/q+1
InChIKeyYZTLHJOUVCXKAT-UHFFFAOYSA-N
XLogP1.13
TPSA38.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-methyl-2-methylsulfonyl-1,3-benzothiazol-3-ium?
The IUPAC name of 3-methyl-2-methylsulfonyl-1,3-benzothiazol-3-ium (CID 66648437) is 3-methyl-2-methylsulfonyl-1,3-benzothiazol-3-ium.
What is the SMILES notation for 3-methyl-2-methylsulfonyl-1,3-benzothiazol-3-ium?
The canonical SMILES for 3-methyl-2-methylsulfonyl-1,3-benzothiazol-3-ium is C[n+]1c(S(C)(=O)=O)sc2ccccc21.
What is the InChIKey of 3-methyl-2-methylsulfonyl-1,3-benzothiazol-3-ium?
The InChIKey is YZTLHJOUVCXKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10NO2S2/c1-10-7-5-3-4-6-8(7)13-9(10)14(2,11)12/h3-6H,1-2H3/q+1.
What are the key properties of 3-methyl-2-methylsulfonyl-1,3-benzothiazol-3-ium?
3-methyl-2-methylsulfonyl-1,3-benzothiazol-3-ium has a molecular weight of 228.32 g/mol, XLogP of 1.13, 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 is sourced from PubChem (CID 66648437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).