6-butan-2-yl-2,3-dihydro-1,2-benzothiazole 1,1-dioxide

C11H15NO2S — CID 70888901

IUPAC6-butan-2-yl-2,3-dihydro-1,2-benzothiazole 1,1-dioxide
SMILESCCC(C)c1ccc2c(c1)S(=O)(=O)NC2
InChIInChI=1S/C11H15NO2S/c1-3-8(2)9-4-5-10-7-12-15(13,14)11(10)6-9/h4-6,8,12H,3,7H2,1-2H3
InChIKeyXNOOYPUQULLOCZ-UHFFFAOYSA-N
MW225.31 g/mol
LogP1.99
Rot. Bonds2

About 6-butan-2-yl-2,3-dihydro-1,2-benzothiazole 1,1-dioxide

6-butan-2-yl-2,3-dihydro-1,2-benzothiazole 1,1-dioxide (PubChem CID 70888901) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is 6-butan-2-yl-2,3-dihydro-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name6-butan-2-yl-2,3-dihydro-1,2-benzothiazole 1,1-dioxide
PubChem CID70888901
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Name6-butan-2-yl-2,3-dihydro-1,2-benzothiazole 1,1-dioxide
SMILESCCC(C)c1ccc2c(c1)S(=O)(=O)NC2
InChIInChI=1S/C11H15NO2S/c1-3-8(2)9-4-5-10-7-12-15(13,14)11(10)6-9/h4-6,8,12H,3,7H2,1-2H3
InChIKeyXNOOYPUQULLOCZ-UHFFFAOYSA-N
XLogP1.99
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-butan-2-yl-2,3-dihydro-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 6-butan-2-yl-2,3-dihydro-1,2-benzothiazole 1,1-dioxide (CID 70888901) is 6-butan-2-yl-2,3-dihydro-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 6-butan-2-yl-2,3-dihydro-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 6-butan-2-yl-2,3-dihydro-1,2-benzothiazole 1,1-dioxide is CCC(C)c1ccc2c(c1)S(=O)(=O)NC2.
What is the InChIKey of 6-butan-2-yl-2,3-dihydro-1,2-benzothiazole 1,1-dioxide?
The InChIKey is XNOOYPUQULLOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-3-8(2)9-4-5-10-7-12-15(13,14)11(10)6-9/h4-6,8,12H,3,7H2,1-2H3.
What are the key properties of 6-butan-2-yl-2,3-dihydro-1,2-benzothiazole 1,1-dioxide?
6-butan-2-yl-2,3-dihydro-1,2-benzothiazole 1,1-dioxide has a molecular weight of 225.31 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butan-2-yl-2,3-dihydro-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 70888901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).