2-butyl-3H-1,2-benzothiazole 1,1-dioxide

C11H15NO2S — CID 13059142

IUPAC2-butyl-3H-1,2-benzothiazole 1,1-dioxide
SMILESCCCCN1Cc2ccccc2S1(=O)=O
InChIInChI=1S/C11H15NO2S/c1-2-3-8-12-9-10-6-4-5-7-11(10)15(12,13)14/h4-7H,2-3,8-9H2,1H3
InChIKeyZTUXXLMDWSEBOZ-UHFFFAOYSA-N
MW225.31 g/mol
LogP1.99
Rot. Bonds3

About 2-butyl-3H-1,2-benzothiazole 1,1-dioxide

2-butyl-3H-1,2-benzothiazole 1,1-dioxide (PubChem CID 13059142) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is 2-butyl-3H-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name2-butyl-3H-1,2-benzothiazole 1,1-dioxide
PubChem CID13059142
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Name2-butyl-3H-1,2-benzothiazole 1,1-dioxide
SMILESCCCCN1Cc2ccccc2S1(=O)=O
InChIInChI=1S/C11H15NO2S/c1-2-3-8-12-9-10-6-4-5-7-11(10)15(12,13)14/h4-7H,2-3,8-9H2,1H3
InChIKeyZTUXXLMDWSEBOZ-UHFFFAOYSA-N
XLogP1.99
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-3H-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 2-butyl-3H-1,2-benzothiazole 1,1-dioxide (CID 13059142) is 2-butyl-3H-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 2-butyl-3H-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 2-butyl-3H-1,2-benzothiazole 1,1-dioxide is CCCCN1Cc2ccccc2S1(=O)=O.
What is the InChIKey of 2-butyl-3H-1,2-benzothiazole 1,1-dioxide?
The InChIKey is ZTUXXLMDWSEBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-2-3-8-12-9-10-6-4-5-7-11(10)15(12,13)14/h4-7H,2-3,8-9H2,1H3.
What are the key properties of 2-butyl-3H-1,2-benzothiazole 1,1-dioxide?
2-butyl-3H-1,2-benzothiazole 1,1-dioxide has a molecular weight of 225.31 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3H-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 13059142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).