3-methyl-2-[(4-methylphenyl)sulfonylmethyl]-1,3-benzothiazol-3-ium

C16H16NO2S2+ — CID 794188

IUPAC3-methyl-2-[(4-methylphenyl)sulfonylmethyl]-1,3-benzothiazol-3-ium
SMILESCc1ccc(S(=O)(=O)Cc2sc3ccccc3[n+]2C)cc1
InChIInChI=1S/C16H16NO2S2/c1-12-7-9-13(10-8-12)21(18,19)11-16-17(2)14-5-3-4-6-15(14)20-16/h3-10H,11H2,1-2H3/q+1
InChIKeyBHJUIMBAOIOUHQ-UHFFFAOYSA-N
MW318.44 g/mol
LogP3.01
Rot. Bonds3

About 3-methyl-2-[(4-methylphenyl)sulfonylmethyl]-1,3-benzothiazol-3-ium

3-methyl-2-[(4-methylphenyl)sulfonylmethyl]-1,3-benzothiazol-3-ium (PubChem CID 794188) has the molecular formula C16H16NO2S2+ and a molecular weight of 318.44 g/mol. Its IUPAC name is 3-methyl-2-[(4-methylphenyl)sulfonylmethyl]-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name3-methyl-2-[(4-methylphenyl)sulfonylmethyl]-1,3-benzothiazol-3-ium
PubChem CID794188
Molecular FormulaC16H16NO2S2+
Molecular Weight318.44 g/mol
Exact Mass318.06
IUPAC Name3-methyl-2-[(4-methylphenyl)sulfonylmethyl]-1,3-benzothiazol-3-ium
SMILESCc1ccc(S(=O)(=O)Cc2sc3ccccc3[n+]2C)cc1
InChIInChI=1S/C16H16NO2S2/c1-12-7-9-13(10-8-12)21(18,19)11-16-17(2)14-5-3-4-6-15(14)20-16/h3-10H,11H2,1-2H3/q+1
InChIKeyBHJUIMBAOIOUHQ-UHFFFAOYSA-N
XLogP3.01
TPSA38.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.01
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-[(4-methylphenyl)sulfonylmethyl]-1,3-benzothiazol-3-ium?
The IUPAC name of 3-methyl-2-[(4-methylphenyl)sulfonylmethyl]-1,3-benzothiazol-3-ium (CID 794188) is 3-methyl-2-[(4-methylphenyl)sulfonylmethyl]-1,3-benzothiazol-3-ium.
What is the SMILES notation for 3-methyl-2-[(4-methylphenyl)sulfonylmethyl]-1,3-benzothiazol-3-ium?
The canonical SMILES for 3-methyl-2-[(4-methylphenyl)sulfonylmethyl]-1,3-benzothiazol-3-ium is Cc1ccc(S(=O)(=O)Cc2sc3ccccc3[n+]2C)cc1.
What is the InChIKey of 3-methyl-2-[(4-methylphenyl)sulfonylmethyl]-1,3-benzothiazol-3-ium?
The InChIKey is BHJUIMBAOIOUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16NO2S2/c1-12-7-9-13(10-8-12)21(18,19)11-16-17(2)14-5-3-4-6-15(14)20-16/h3-10H,11H2,1-2H3/q+1.
What are the key properties of 3-methyl-2-[(4-methylphenyl)sulfonylmethyl]-1,3-benzothiazol-3-ium?
3-methyl-2-[(4-methylphenyl)sulfonylmethyl]-1,3-benzothiazol-3-ium has a molecular weight of 318.44 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(4-methylphenyl)sulfonylmethyl]-1,3-benzothiazol-3-ium is sourced from PubChem (CID 794188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).