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

C11H13NO2S — CID 15356688

IUPAC3-butyl-1,2-benzothiazole 1,1-dioxide
SMILESCCCCC1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C11H13NO2S/c1-2-3-7-10-9-6-4-5-8-11(9)15(13,14)12-10/h4-6,8H,2-3,7H2,1H3
InChIKeyWKMMAHMKURLRPS-UHFFFAOYSA-N
MW223.30 g/mol
LogP2.37
Rot. Bonds3

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

3-butyl-1,2-benzothiazole 1,1-dioxide (PubChem CID 15356688) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is 3-butyl-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name3-butyl-1,2-benzothiazole 1,1-dioxide
PubChem CID15356688
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Name3-butyl-1,2-benzothiazole 1,1-dioxide
SMILESCCCCC1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C11H13NO2S/c1-2-3-7-10-9-6-4-5-8-11(9)15(13,14)12-10/h4-6,8H,2-3,7H2,1H3
InChIKeyWKMMAHMKURLRPS-UHFFFAOYSA-N
XLogP2.37
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 3-butyl-1,2-benzothiazole 1,1-dioxide (CID 15356688) is 3-butyl-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 3-butyl-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 3-butyl-1,2-benzothiazole 1,1-dioxide is CCCCC1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of 3-butyl-1,2-benzothiazole 1,1-dioxide?
The InChIKey is WKMMAHMKURLRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-2-3-7-10-9-6-4-5-8-11(9)15(13,14)12-10/h4-6,8H,2-3,7H2,1H3.
What are the key properties of 3-butyl-1,2-benzothiazole 1,1-dioxide?
3-butyl-1,2-benzothiazole 1,1-dioxide has a molecular weight of 223.30 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 15356688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).