1-(1,2,3-benzothiadiazol-6-yl)-2-methylbutan-1-one

C11H12N2OS — CID 90690804

IUPAC1-(1,2,3-benzothiadiazol-6-yl)-2-methylbutan-1-one
SMILESCCC(C)C(=O)c1ccc2nnsc2c1
InChIInChI=1S/C11H12N2OS/c1-3-7(2)11(14)8-4-5-9-10(6-8)15-13-12-9/h4-7H,3H2,1-2H3
InChIKeyXZQROGYWTMJPEQ-UHFFFAOYSA-N
MW220.30 g/mol
LogP2.92
Rot. Bonds3

About 1-(1,2,3-benzothiadiazol-6-yl)-2-methylbutan-1-one

1-(1,2,3-benzothiadiazol-6-yl)-2-methylbutan-1-one (PubChem CID 90690804) has the molecular formula C11H12N2OS and a molecular weight of 220.30 g/mol. Its IUPAC name is 1-(1,2,3-benzothiadiazol-6-yl)-2-methylbutan-1-one.

Molecular Properties

Compound Name1-(1,2,3-benzothiadiazol-6-yl)-2-methylbutan-1-one
PubChem CID90690804
Molecular FormulaC11H12N2OS
Molecular Weight220.30 g/mol
Exact Mass220.07
IUPAC Name1-(1,2,3-benzothiadiazol-6-yl)-2-methylbutan-1-one
SMILESCCC(C)C(=O)c1ccc2nnsc2c1
InChIInChI=1S/C11H12N2OS/c1-3-7(2)11(14)8-4-5-9-10(6-8)15-13-12-9/h4-7H,3H2,1-2H3
InChIKeyXZQROGYWTMJPEQ-UHFFFAOYSA-N
XLogP2.92
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-1,2,3-benzothiadiazole-6-carboxamide
CID 2726714
1-(1,2,3-Benzothiadiazol-7-yl)ethanone
CID 816703
N-(methyl-oxo-phenyl-lambda6-sulfanylidene)-1,2,3-benzothiadiazole-6-carboxamide
CID 2823340
4-Fluoro-1,2,3-benzothiadiazole-6-carboxamide
CID 140661802
1-(1,2,3-Benzothiadiazol-6-yl)-3-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]propan-2-one
CID 148820930
1-(1,2,3-Benzothiadiazol-6-yl)-3-[4-(pentafluoro-lambda6-sulfanyl)phenyl]propan-2-one
CID 162194518
1-(1,2,3-Benzothiadiazol-6-yl)-3-[3-(pentafluoro-lambda6-sulfanyl)phenyl]propan-2-one
CID 162194519
N-(2,6-dimethylphenyl)benzo[d][1,2,3]thiadiazole-6-carboxamide
CID 17014823
N-butyl-1,2,3-benzothiadiazole-6-carboxamide
CID 17015087
N-propyl-1,2,3-benzothiadiazole-6-carboxamide
CID 27234829
1-(1,2,3-Benzothiadiazol-5-yl)ethanone
CID 12609212
1-(1,2,3-Benzothiadiazol-5-yl)-3-cyclopropylpropane-1,3-dione
CID 18989134

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3-benzothiadiazol-6-yl)-2-methylbutan-1-one?
The IUPAC name of 1-(1,2,3-benzothiadiazol-6-yl)-2-methylbutan-1-one (CID 90690804) is 1-(1,2,3-benzothiadiazol-6-yl)-2-methylbutan-1-one.
What is the SMILES notation for 1-(1,2,3-benzothiadiazol-6-yl)-2-methylbutan-1-one?
The canonical SMILES for 1-(1,2,3-benzothiadiazol-6-yl)-2-methylbutan-1-one is CCC(C)C(=O)c1ccc2nnsc2c1.
What is the InChIKey of 1-(1,2,3-benzothiadiazol-6-yl)-2-methylbutan-1-one?
The InChIKey is XZQROGYWTMJPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2OS/c1-3-7(2)11(14)8-4-5-9-10(6-8)15-13-12-9/h4-7H,3H2,1-2H3.
What are the key properties of 1-(1,2,3-benzothiadiazol-6-yl)-2-methylbutan-1-one?
1-(1,2,3-benzothiadiazol-6-yl)-2-methylbutan-1-one has a molecular weight of 220.30 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3-benzothiadiazol-6-yl)-2-methylbutan-1-one is sourced from PubChem (CID 90690804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).