1-(1,2,3-benzothiadiazol-7-yl)-2,2-dibromoethanone

C8H4Br2N2OS — CID 12609210

IUPAC1-(1,2,3-benzothiadiazol-7-yl)-2,2-dibromoethanone
SMILESO=C(c1cccc2nnsc12)C(Br)Br
InChIInChI=1S/C8H4Br2N2OS/c9-8(10)6(13)4-2-1-3-5-7(4)14-12-11-5/h1-3,8H
InChIKeyGCCYZHRKARRGQO-UHFFFAOYSA-N
MW336.01 g/mol
LogP2.99
Rot. Bonds2

About 1-(1,2,3-benzothiadiazol-7-yl)-2,2-dibromoethanone

1-(1,2,3-benzothiadiazol-7-yl)-2,2-dibromoethanone (PubChem CID 12609210) has the molecular formula C8H4Br2N2OS and a molecular weight of 336.01 g/mol. Its IUPAC name is 1-(1,2,3-benzothiadiazol-7-yl)-2,2-dibromoethanone.

Molecular Properties

Compound Name1-(1,2,3-benzothiadiazol-7-yl)-2,2-dibromoethanone
PubChem CID12609210
Molecular FormulaC8H4Br2N2OS
Molecular Weight336.01 g/mol
Exact Mass333.84
IUPAC Name1-(1,2,3-benzothiadiazol-7-yl)-2,2-dibromoethanone
SMILESO=C(c1cccc2nnsc12)C(Br)Br
InChIInChI=1S/C8H4Br2N2OS/c9-8(10)6(13)4-2-1-3-5-7(4)14-12-11-5/h1-3,8H
InChIKeyGCCYZHRKARRGQO-UHFFFAOYSA-N
XLogP2.99
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.01
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

Acibenzolar-S-Methyl
CID 86412
Acibenzolar
CID 10171321
1,2,3-Benzothiadiazole-5-carbaldehyde
CID 18504697
1-(1,2,3-Benzothiadiazol-7-yl)ethanone
CID 816703
Benzo[d][1,2,3]thiadiazole-7-carbaldehyde
CID 14835681
1,2,3-Benzothiadiazole-7-carbonyl chloride
CID 18377607
5-Fluoro-1,2,3-benzothiadiazole-7-carbaldehyde
CID 20096432
6-Fluoro-1,2,3-benzothiadiazole-7-carbaldehyde
CID 20096460
1-(1,2,3-Benzothiadiazol-5-yl)ethanone
CID 12609212
1-(1,2,3-Benzothiadiazol-5-yl)-3-cyclopropylpropane-1,3-dione
CID 18989134
S-ethyl 1,2,3-benzothiadiazole-7-carbothioate
CID 19087999
S-cyclopentyl 1,2,3-benzothiadiazole-7-carbothioate
CID 19088002

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3-benzothiadiazol-7-yl)-2,2-dibromoethanone?
The IUPAC name of 1-(1,2,3-benzothiadiazol-7-yl)-2,2-dibromoethanone (CID 12609210) is 1-(1,2,3-benzothiadiazol-7-yl)-2,2-dibromoethanone.
What is the SMILES notation for 1-(1,2,3-benzothiadiazol-7-yl)-2,2-dibromoethanone?
The canonical SMILES for 1-(1,2,3-benzothiadiazol-7-yl)-2,2-dibromoethanone is O=C(c1cccc2nnsc12)C(Br)Br.
What is the InChIKey of 1-(1,2,3-benzothiadiazol-7-yl)-2,2-dibromoethanone?
The InChIKey is GCCYZHRKARRGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Br2N2OS/c9-8(10)6(13)4-2-1-3-5-7(4)14-12-11-5/h1-3,8H.
What are the key properties of 1-(1,2,3-benzothiadiazol-7-yl)-2,2-dibromoethanone?
1-(1,2,3-benzothiadiazol-7-yl)-2,2-dibromoethanone has a molecular weight of 336.01 g/mol, XLogP of 2.99, 2 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-7-yl)-2,2-dibromoethanone is sourced from PubChem (CID 12609210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).