1-bromo-2-isothiocyanatobenzene

C7H4BrNS — CID 611654

IUPAC1-bromo-2-isothiocyanatobenzene
SMILESS=C=Nc1ccccc1Br
InChIInChI=1S/C7H4BrNS/c8-6-3-1-2-4-7(6)9-5-10/h1-4H
InChIKeyPAFORXDSYWMYGP-UHFFFAOYSA-N
MW214.09 g/mol
LogP3.18
Rot. Bonds1

About 1-bromo-2-isothiocyanatobenzene

1-bromo-2-isothiocyanatobenzene (PubChem CID 611654) has the molecular formula C7H4BrNS and a molecular weight of 214.09 g/mol. Its IUPAC name is 1-bromo-2-isothiocyanatobenzene.

Molecular Properties

Compound Name1-bromo-2-isothiocyanatobenzene
PubChem CID611654
Molecular FormulaC7H4BrNS
Molecular Weight214.09 g/mol
Exact Mass212.92
IUPAC Name1-bromo-2-isothiocyanatobenzene
SMILESS=C=Nc1ccccc1Br
InChIInChI=1S/C7H4BrNS/c8-6-3-1-2-4-7(6)9-5-10/h1-4H
InChIKeyPAFORXDSYWMYGP-UHFFFAOYSA-N
XLogP3.18
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.09
LogP ≤ 53.18
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-bromo-2-isothiocyanatobenzene?
The IUPAC name of 1-bromo-2-isothiocyanatobenzene (CID 611654) is 1-bromo-2-isothiocyanatobenzene.
What is the SMILES notation for 1-bromo-2-isothiocyanatobenzene?
The canonical SMILES for 1-bromo-2-isothiocyanatobenzene is S=C=Nc1ccccc1Br.
What is the InChIKey of 1-bromo-2-isothiocyanatobenzene?
The InChIKey is PAFORXDSYWMYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrNS/c8-6-3-1-2-4-7(6)9-5-10/h1-4H.
What are the key properties of 1-bromo-2-isothiocyanatobenzene?
1-bromo-2-isothiocyanatobenzene has a molecular weight of 214.09 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-isothiocyanatobenzene is sourced from PubChem (CID 611654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).