1-(bromomethyl)-2-isothiocyanatobenzene

C8H6BrNS — CID 11031600

IUPAC1-(bromomethyl)-2-isothiocyanatobenzene
SMILESS=C=Nc1ccccc1CBr
InChIInChI=1S/C8H6BrNS/c9-5-7-3-1-2-4-8(7)10-6-11/h1-4H,5H2
InChIKeyRTIRHCXJRGZELP-UHFFFAOYSA-N
MW228.11 g/mol
LogP3.32
Rot. Bonds2

About 1-(bromomethyl)-2-isothiocyanatobenzene

1-(bromomethyl)-2-isothiocyanatobenzene (PubChem CID 11031600) has the molecular formula C8H6BrNS and a molecular weight of 228.11 g/mol. Its IUPAC name is 1-(bromomethyl)-2-isothiocyanatobenzene.

Molecular Properties

Compound Name1-(bromomethyl)-2-isothiocyanatobenzene
PubChem CID11031600
Molecular FormulaC8H6BrNS
Molecular Weight228.11 g/mol
Exact Mass226.94
IUPAC Name1-(bromomethyl)-2-isothiocyanatobenzene
SMILESS=C=Nc1ccccc1CBr
InChIInChI=1S/C8H6BrNS/c9-5-7-3-1-2-4-8(7)10-6-11/h1-4H,5H2
InChIKeyRTIRHCXJRGZELP-UHFFFAOYSA-N
XLogP3.32
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.11
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_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 1-(bromomethyl)-2-isothiocyanatobenzene?
The IUPAC name of 1-(bromomethyl)-2-isothiocyanatobenzene (CID 11031600) is 1-(bromomethyl)-2-isothiocyanatobenzene.
What is the SMILES notation for 1-(bromomethyl)-2-isothiocyanatobenzene?
The canonical SMILES for 1-(bromomethyl)-2-isothiocyanatobenzene is S=C=Nc1ccccc1CBr.
What is the InChIKey of 1-(bromomethyl)-2-isothiocyanatobenzene?
The InChIKey is RTIRHCXJRGZELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrNS/c9-5-7-3-1-2-4-8(7)10-6-11/h1-4H,5H2.
What are the key properties of 1-(bromomethyl)-2-isothiocyanatobenzene?
1-(bromomethyl)-2-isothiocyanatobenzene has a molecular weight of 228.11 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-2-isothiocyanatobenzene is sourced from PubChem (CID 11031600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).