3-ethyl-2H-1,3-benzothiazole-6-sulfonyl bromide

C9H10BrNO2S2 — CID 141406199

IUPAC3-ethyl-2H-1,3-benzothiazole-6-sulfonyl bromide
SMILESCCN1CSc2cc(S(=O)(=O)Br)ccc21
InChIInChI=1S/C9H10BrNO2S2/c1-2-11-6-14-9-5-7(15(10,12)13)3-4-8(9)11/h3-5H,2,6H2,1H3
InChIKeyINJVHUVNGWIQGG-UHFFFAOYSA-N
MW308.22 g/mol
LogP2.66
Rot. Bonds2

About 3-ethyl-2H-1,3-benzothiazole-6-sulfonyl bromide

3-ethyl-2H-1,3-benzothiazole-6-sulfonyl bromide (PubChem CID 141406199) has the molecular formula C9H10BrNO2S2 and a molecular weight of 308.22 g/mol. Its IUPAC name is 3-ethyl-2H-1,3-benzothiazole-6-sulfonyl bromide.

Molecular Properties

Compound Name3-ethyl-2H-1,3-benzothiazole-6-sulfonyl bromide
PubChem CID141406199
Molecular FormulaC9H10BrNO2S2
Molecular Weight308.22 g/mol
Exact Mass306.93
IUPAC Name3-ethyl-2H-1,3-benzothiazole-6-sulfonyl bromide
SMILESCCN1CSc2cc(S(=O)(=O)Br)ccc21
InChIInChI=1S/C9H10BrNO2S2/c1-2-11-6-14-9-5-7(15(10,12)13)3-4-8(9)11/h3-5H,2,6H2,1H3
InChIKeyINJVHUVNGWIQGG-UHFFFAOYSA-N
XLogP2.66
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2H-1,3-benzothiazole-6-sulfonyl bromide?
The IUPAC name of 3-ethyl-2H-1,3-benzothiazole-6-sulfonyl bromide (CID 141406199) is 3-ethyl-2H-1,3-benzothiazole-6-sulfonyl bromide.
What is the SMILES notation for 3-ethyl-2H-1,3-benzothiazole-6-sulfonyl bromide?
The canonical SMILES for 3-ethyl-2H-1,3-benzothiazole-6-sulfonyl bromide is CCN1CSc2cc(S(=O)(=O)Br)ccc21.
What is the InChIKey of 3-ethyl-2H-1,3-benzothiazole-6-sulfonyl bromide?
The InChIKey is INJVHUVNGWIQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO2S2/c1-2-11-6-14-9-5-7(15(10,12)13)3-4-8(9)11/h3-5H,2,6H2,1H3.
What are the key properties of 3-ethyl-2H-1,3-benzothiazole-6-sulfonyl bromide?
3-ethyl-2H-1,3-benzothiazole-6-sulfonyl bromide has a molecular weight of 308.22 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2H-1,3-benzothiazole-6-sulfonyl bromide is sourced from PubChem (CID 141406199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).