5-bromo-2-isocyanato-1-benzothiophene

C9H4BrNOS — CID 83825494

IUPAC5-bromo-2-isocyanato-1-benzothiophene
SMILESO=C=Nc1cc2cc(Br)ccc2s1
InChIInChI=1S/C9H4BrNOS/c10-7-1-2-8-6(3-7)4-9(13-8)11-5-12/h1-4H
InChIKeyWJXHAUCDGNJSAR-UHFFFAOYSA-N
MW254.11 g/mol
LogP3.63
Rot. Bonds1

About 5-bromo-2-isocyanato-1-benzothiophene

5-bromo-2-isocyanato-1-benzothiophene (PubChem CID 83825494) has the molecular formula C9H4BrNOS and a molecular weight of 254.11 g/mol. Its IUPAC name is 5-bromo-2-isocyanato-1-benzothiophene.

Molecular Properties

Compound Name5-bromo-2-isocyanato-1-benzothiophene
PubChem CID83825494
Molecular FormulaC9H4BrNOS
Molecular Weight254.11 g/mol
Exact Mass252.92
IUPAC Name5-bromo-2-isocyanato-1-benzothiophene
SMILESO=C=Nc1cc2cc(Br)ccc2s1
InChIInChI=1S/C9H4BrNOS/c10-7-1-2-8-6(3-7)4-9(13-8)11-5-12/h1-4H
InChIKeyWJXHAUCDGNJSAR-UHFFFAOYSA-N
XLogP3.63
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.11
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-2-isocyanato-1-benzothiophene
CID 83818252
5-bromo-2-fluoro-1-benzothiophene
CID 70982915
5-bromo-1-benzothiophene-2-carboxamide
CID 119090366
1-(5-bromo-1-benzothiophen-2-yl)ethanone
CID 617837
5-bromo-2-isocyanato-1-benzofuran
CID 83824561
5-bromo-N-methyl-1-benzothiophen-2-amine
CID 172722312
5-bromo-2-(difluoromethyl)-1-benzothiophene
CID 84710979
5-bromo-N,N-dimethyl-1-benzothiophen-2-amine
CID 83919992
2-(5-bromo-1-benzothiophen-2-yl)-2-hydroxyacetic acid
CID 115072073
1-(5-bromo-1-benzothiophen-2-yl)-2,2-difluoroethanone
CID 171366176
5-bromo-2-(isocyanomethyl)-1-benzothiophene
CID 83488426
1-(5-bromo-1-benzothiophen-2-yl)-2-chloro-2,2-difluoroethanone
CID 171366120

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-isocyanato-1-benzothiophene?
The IUPAC name of 5-bromo-2-isocyanato-1-benzothiophene (CID 83825494) is 5-bromo-2-isocyanato-1-benzothiophene.
What is the SMILES notation for 5-bromo-2-isocyanato-1-benzothiophene?
The canonical SMILES for 5-bromo-2-isocyanato-1-benzothiophene is O=C=Nc1cc2cc(Br)ccc2s1.
What is the InChIKey of 5-bromo-2-isocyanato-1-benzothiophene?
The InChIKey is WJXHAUCDGNJSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrNOS/c10-7-1-2-8-6(3-7)4-9(13-8)11-5-12/h1-4H.
What are the key properties of 5-bromo-2-isocyanato-1-benzothiophene?
5-bromo-2-isocyanato-1-benzothiophene has a molecular weight of 254.11 g/mol, XLogP of 3.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-isocyanato-1-benzothiophene is sourced from PubChem (CID 83825494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).