1,2-dibromo-4-isothiocyanatobenzene

C7H3Br2NS — CID 26599102

IUPAC1,2-dibromo-4-isothiocyanatobenzene
SMILESS=C=Nc1ccc(Br)c(Br)c1
InChIInChI=1S/C7H3Br2NS/c8-6-2-1-5(10-4-11)3-7(6)9/h1-3H
InChIKeyKEDOUGNCWCXGEC-UHFFFAOYSA-N
MW292.98 g/mol
LogP3.95
Rot. Bonds1

About 1,2-dibromo-4-isothiocyanatobenzene

1,2-dibromo-4-isothiocyanatobenzene (PubChem CID 26599102) has the molecular formula C7H3Br2NS and a molecular weight of 292.98 g/mol. Its IUPAC name is 1,2-dibromo-4-isothiocyanatobenzene.

Molecular Properties

Compound Name1,2-dibromo-4-isothiocyanatobenzene
PubChem CID26599102
Molecular FormulaC7H3Br2NS
Molecular Weight292.98 g/mol
Exact Mass290.84
IUPAC Name1,2-dibromo-4-isothiocyanatobenzene
SMILESS=C=Nc1ccc(Br)c(Br)c1
InChIInChI=1S/C7H3Br2NS/c8-6-2-1-5(10-4-11)3-7(6)9/h1-3H
InChIKeyKEDOUGNCWCXGEC-UHFFFAOYSA-N
XLogP3.95
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.98
LogP ≤ 53.95
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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Frequently Asked Questions

What is the IUPAC name of 1,2-dibromo-4-isothiocyanatobenzene?
The IUPAC name of 1,2-dibromo-4-isothiocyanatobenzene (CID 26599102) is 1,2-dibromo-4-isothiocyanatobenzene.
What is the SMILES notation for 1,2-dibromo-4-isothiocyanatobenzene?
The canonical SMILES for 1,2-dibromo-4-isothiocyanatobenzene is S=C=Nc1ccc(Br)c(Br)c1.
What is the InChIKey of 1,2-dibromo-4-isothiocyanatobenzene?
The InChIKey is KEDOUGNCWCXGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3Br2NS/c8-6-2-1-5(10-4-11)3-7(6)9/h1-3H.
What are the key properties of 1,2-dibromo-4-isothiocyanatobenzene?
1,2-dibromo-4-isothiocyanatobenzene has a molecular weight of 292.98 g/mol, XLogP of 3.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dibromo-4-isothiocyanatobenzene is sourced from PubChem (CID 26599102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).