2,5-dibromobenzoyl isothiocyanate

C8H3Br2NOS — CID 114374148

IUPAC2,5-dibromobenzoyl isothiocyanate
SMILESO=C(N=C=S)c1cc(Br)ccc1Br
InChIInChI=1S/C8H3Br2NOS/c9-5-1-2-7(10)6(3-5)8(12)11-4-13/h1-3H
InChIKeyYDVBEXWEJFBPQJ-UHFFFAOYSA-N
MW320.99 g/mol
LogP3.45
Rot. Bonds1

About 2,5-dibromobenzoyl isothiocyanate

2,5-dibromobenzoyl isothiocyanate (PubChem CID 114374148) has the molecular formula C8H3Br2NOS and a molecular weight of 320.99 g/mol. Its IUPAC name is 2,5-dibromobenzoyl isothiocyanate.

Molecular Properties

Compound Name2,5-dibromobenzoyl isothiocyanate
PubChem CID114374148
Molecular FormulaC8H3Br2NOS
Molecular Weight320.99 g/mol
Exact Mass318.83
IUPAC Name2,5-dibromobenzoyl isothiocyanate
SMILESO=C(N=C=S)c1cc(Br)ccc1Br
InChIInChI=1S/C8H3Br2NOS/c9-5-1-2-7(10)6(3-5)8(12)11-4-13/h1-3H
InChIKeyYDVBEXWEJFBPQJ-UHFFFAOYSA-N
XLogP3.45
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.99
LogP ≤ 53.45
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

4-bromo-2-(trifluoromethyl)benzoyl isothiocyanate
CID 107333094
3-bromo-2-fluorobenzoyl isothiocyanate
CID 107957059
2-chloro-1-(2,5-dibromophenyl)propan-1-one
CID 82050202
4-(2,5-dibromophenyl)-4-hydroxy-2-oxobut-3-enoic acid
CID 75313125
2,5-dibromo-N-(cyclopropylmethyl)benzamide
CID 114369762
1-(2,5-dibromophenyl)-3-methylbut-2-en-1-one
CID 115780811
2,5-dibromo-N-carbamoylbenzamide
CID 114375953
2,5-dibromo-N-(2,5-dimethylphenyl)benzamide
CID 114370020
bis(2-amino-5-bromobenzoic acid);nickel
CID 4112549
4-bromo-2-(trifluoromethyl)benzoyl isocyanate
CID 107333807
2-(5-bromothiophen-2-yl)-1-(2,5-dibromophenyl)ethanone
CID 114967419
methyl 2-carbonisothiocyanatidoylbenzoate
CID 13428298

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromobenzoyl isothiocyanate?
The IUPAC name of 2,5-dibromobenzoyl isothiocyanate (CID 114374148) is 2,5-dibromobenzoyl isothiocyanate.
What is the SMILES notation for 2,5-dibromobenzoyl isothiocyanate?
The canonical SMILES for 2,5-dibromobenzoyl isothiocyanate is O=C(N=C=S)c1cc(Br)ccc1Br.
What is the InChIKey of 2,5-dibromobenzoyl isothiocyanate?
The InChIKey is YDVBEXWEJFBPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3Br2NOS/c9-5-1-2-7(10)6(3-5)8(12)11-4-13/h1-3H.
What are the key properties of 2,5-dibromobenzoyl isothiocyanate?
2,5-dibromobenzoyl isothiocyanate has a molecular weight of 320.99 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromobenzoyl isothiocyanate is sourced from PubChem (CID 114374148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).