3-methyl-1,2-benzothiazole 1,1-dioxide

C8H7NO2S — CID 10976107

IUPAC3-methyl-1,2-benzothiazole 1,1-dioxide
SMILESCC1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C8H7NO2S/c1-6-7-4-2-3-5-8(7)12(10,11)9-6/h2-5H,1H3
InChIKeyKBNUKJSZKJGXGU-UHFFFAOYSA-N
MW181.22 g/mol
LogP1.20
Rot. Bonds

About 3-methyl-1,2-benzothiazole 1,1-dioxide

3-methyl-1,2-benzothiazole 1,1-dioxide (PubChem CID 10976107) has the molecular formula C8H7NO2S and a molecular weight of 181.22 g/mol. Its IUPAC name is 3-methyl-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name3-methyl-1,2-benzothiazole 1,1-dioxide
PubChem CID10976107
Molecular FormulaC8H7NO2S
Molecular Weight181.22 g/mol
Exact Mass181.02
IUPAC Name3-methyl-1,2-benzothiazole 1,1-dioxide
SMILESCC1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C8H7NO2S/c1-6-7-4-2-3-5-8(7)12(10,11)9-6/h2-5H,1H3
InChIKeyKBNUKJSZKJGXGU-UHFFFAOYSA-N
XLogP1.20
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.22
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 3-methyl-1,2-benzothiazole 1,1-dioxide (CID 10976107) is 3-methyl-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 3-methyl-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 3-methyl-1,2-benzothiazole 1,1-dioxide is CC1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of 3-methyl-1,2-benzothiazole 1,1-dioxide?
The InChIKey is KBNUKJSZKJGXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO2S/c1-6-7-4-2-3-5-8(7)12(10,11)9-6/h2-5H,1H3.
What are the key properties of 3-methyl-1,2-benzothiazole 1,1-dioxide?
3-methyl-1,2-benzothiazole 1,1-dioxide has a molecular weight of 181.22 g/mol, XLogP of 1.20, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 10976107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).