5-isothiocyanatobenzene-1,3-dicarbonyl bromide

C9H3Br2NO2S — CID 21242638

IUPAC5-isothiocyanatobenzene-1,3-dicarbonyl bromide
SMILESO=C(Br)c1cc(N=C=S)cc(C(=O)Br)c1
InChIInChI=1S/C9H3Br2NO2S/c10-8(13)5-1-6(9(11)14)3-7(2-5)12-4-15/h1-3H
InChIKeyWXOUFZMNNFTEKX-UHFFFAOYSA-N
MW349.00 g/mol
LogP3.49
Rot. Bonds3

About 5-isothiocyanatobenzene-1,3-dicarbonyl bromide

5-isothiocyanatobenzene-1,3-dicarbonyl bromide (PubChem CID 21242638) has the molecular formula C9H3Br2NO2S and a molecular weight of 349.00 g/mol. Its IUPAC name is 5-isothiocyanatobenzene-1,3-dicarbonyl bromide.

Molecular Properties

Compound Name5-isothiocyanatobenzene-1,3-dicarbonyl bromide
PubChem CID21242638
Molecular FormulaC9H3Br2NO2S
Molecular Weight349.00 g/mol
Exact Mass346.83
IUPAC Name5-isothiocyanatobenzene-1,3-dicarbonyl bromide
SMILESO=C(Br)c1cc(N=C=S)cc(C(=O)Br)c1
InChIInChI=1S/C9H3Br2NO2S/c10-8(13)5-1-6(9(11)14)3-7(2-5)12-4-15/h1-3H
InChIKeyWXOUFZMNNFTEKX-UHFFFAOYSA-N
XLogP3.49
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.00
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-isothiocyanatobenzene-1,3-dicarbonyl bromide?
The IUPAC name of 5-isothiocyanatobenzene-1,3-dicarbonyl bromide (CID 21242638) is 5-isothiocyanatobenzene-1,3-dicarbonyl bromide.
What is the SMILES notation for 5-isothiocyanatobenzene-1,3-dicarbonyl bromide?
The canonical SMILES for 5-isothiocyanatobenzene-1,3-dicarbonyl bromide is O=C(Br)c1cc(N=C=S)cc(C(=O)Br)c1.
What is the InChIKey of 5-isothiocyanatobenzene-1,3-dicarbonyl bromide?
The InChIKey is WXOUFZMNNFTEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3Br2NO2S/c10-8(13)5-1-6(9(11)14)3-7(2-5)12-4-15/h1-3H.
What are the key properties of 5-isothiocyanatobenzene-1,3-dicarbonyl bromide?
5-isothiocyanatobenzene-1,3-dicarbonyl bromide has a molecular weight of 349.00 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isothiocyanatobenzene-1,3-dicarbonyl bromide is sourced from PubChem (CID 21242638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).