1-(1,3-benzothiazol-6-yl)-2-bromoethanone

C9H6BrNOS — CID 15089710

IUPAC1-(1,3-benzothiazol-6-yl)-2-bromoethanone
SMILESO=C(CBr)c1ccc2ncsc2c1
InChIInChI=1S/C9H6BrNOS/c10-4-8(12)6-1-2-7-9(3-6)13-5-11-7/h1-3,5H,4H2
InChIKeyDFUQZKDIVGQRKV-UHFFFAOYSA-N
MW256.12 g/mol
LogP2.87
Rot. Bonds2

About 1-(1,3-benzothiazol-6-yl)-2-bromoethanone

1-(1,3-benzothiazol-6-yl)-2-bromoethanone (PubChem CID 15089710) has the molecular formula C9H6BrNOS and a molecular weight of 256.12 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-6-yl)-2-bromoethanone.

Molecular Properties

Compound Name1-(1,3-benzothiazol-6-yl)-2-bromoethanone
PubChem CID15089710
Molecular FormulaC9H6BrNOS
Molecular Weight256.12 g/mol
Exact Mass254.94
IUPAC Name1-(1,3-benzothiazol-6-yl)-2-bromoethanone
SMILESO=C(CBr)c1ccc2ncsc2c1
InChIInChI=1S/C9H6BrNOS/c10-4-8(12)6-1-2-7-9(3-6)13-5-11-7/h1-3,5H,4H2
InChIKeyDFUQZKDIVGQRKV-UHFFFAOYSA-N
XLogP2.87
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.12
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-6-yl)-2-bromoethanone?
The IUPAC name of 1-(1,3-benzothiazol-6-yl)-2-bromoethanone (CID 15089710) is 1-(1,3-benzothiazol-6-yl)-2-bromoethanone.
What is the SMILES notation for 1-(1,3-benzothiazol-6-yl)-2-bromoethanone?
The canonical SMILES for 1-(1,3-benzothiazol-6-yl)-2-bromoethanone is O=C(CBr)c1ccc2ncsc2c1.
What is the InChIKey of 1-(1,3-benzothiazol-6-yl)-2-bromoethanone?
The InChIKey is DFUQZKDIVGQRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNOS/c10-4-8(12)6-1-2-7-9(3-6)13-5-11-7/h1-3,5H,4H2.
What are the key properties of 1-(1,3-benzothiazol-6-yl)-2-bromoethanone?
1-(1,3-benzothiazol-6-yl)-2-bromoethanone has a molecular weight of 256.12 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-6-yl)-2-bromoethanone is sourced from PubChem (CID 15089710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).