3-bromo-2-fluorobenzoyl isothiocyanate

C8H3BrFNOS — CID 107957059

IUPAC3-bromo-2-fluorobenzoyl isothiocyanate
SMILESO=C(N=C=S)c1cccc(Br)c1F
InChIInChI=1S/C8H3BrFNOS/c9-6-3-1-2-5(7(6)10)8(12)11-4-13/h1-3H
InChIKeyDWVDAGOVVRSWKI-UHFFFAOYSA-N
MW260.09 g/mol
LogP2.83
Rot. Bonds1

About 3-bromo-2-fluorobenzoyl isothiocyanate

3-bromo-2-fluorobenzoyl isothiocyanate (PubChem CID 107957059) has the molecular formula C8H3BrFNOS and a molecular weight of 260.09 g/mol. Its IUPAC name is 3-bromo-2-fluorobenzoyl isothiocyanate.

Molecular Properties

Compound Name3-bromo-2-fluorobenzoyl isothiocyanate
PubChem CID107957059
Molecular FormulaC8H3BrFNOS
Molecular Weight260.09 g/mol
Exact Mass258.91
IUPAC Name3-bromo-2-fluorobenzoyl isothiocyanate
SMILESO=C(N=C=S)c1cccc(Br)c1F
InChIInChI=1S/C8H3BrFNOS/c9-6-3-1-2-5(7(6)10)8(12)11-4-13/h1-3H
InChIKeyDWVDAGOVVRSWKI-UHFFFAOYSA-N
XLogP2.83
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.09
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,5-dibromobenzoyl isothiocyanate
CID 114374148
3-amino-1-(3-bromo-2-fluorophenyl)propan-1-one
CID 106647099
2-iodobenzoyl isothiocyanate
CID 15650510
3-bromo-2-fluoro-N,N-dimethylbenzamide
CID 59375042
1-(3-bromo-2-fluorophenyl)-4,4,4-trifluorobutan-1-one
CID 89480353
1-(3-bromo-2-fluorophenyl)hex-5-yn-1-one
CID 107957339
1-bromo-2-fluoro-3-isothiocyanatobenzene
CID 83402408
3-amino-1-(3-bromo-2-fluorophenyl)butan-1-one
CID 106647112
1-(3-bromo-2-fluorophenyl)-2-(2,6-dichlorophenyl)ethanone
CID 106644761
5-(3-bromo-2-fluorobenzoyl)furan-2-carboxylic acid
CID 107957479
2-(3-bromo-2,6-difluorophenyl)-1-(3-bromo-2-fluorophenyl)ethanone
CID 106267622
methyl 2-carbonisothiocyanatidoylbenzoate
CID 13428298

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-fluorobenzoyl isothiocyanate?
The IUPAC name of 3-bromo-2-fluorobenzoyl isothiocyanate (CID 107957059) is 3-bromo-2-fluorobenzoyl isothiocyanate.
What is the SMILES notation for 3-bromo-2-fluorobenzoyl isothiocyanate?
The canonical SMILES for 3-bromo-2-fluorobenzoyl isothiocyanate is O=C(N=C=S)c1cccc(Br)c1F.
What is the InChIKey of 3-bromo-2-fluorobenzoyl isothiocyanate?
The InChIKey is DWVDAGOVVRSWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrFNOS/c9-6-3-1-2-5(7(6)10)8(12)11-4-13/h1-3H.
What are the key properties of 3-bromo-2-fluorobenzoyl isothiocyanate?
3-bromo-2-fluorobenzoyl isothiocyanate has a molecular weight of 260.09 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-fluorobenzoyl isothiocyanate is sourced from PubChem (CID 107957059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).