4-(bromomethyl)-1-isothiocyanato-2-methylbenzene

C9H8BrNS — CID 23154245

IUPAC4-(bromomethyl)-1-isothiocyanato-2-methylbenzene
SMILESCc1cc(CBr)ccc1N=C=S
InChIInChI=1S/C9H8BrNS/c1-7-4-8(5-10)2-3-9(7)11-6-12/h2-4H,5H2,1H3
InChIKeyGQKCZTDFNRJHAM-UHFFFAOYSA-N
MW242.14 g/mol
LogP3.62
Rot. Bonds2

About 4-(bromomethyl)-1-isothiocyanato-2-methylbenzene

4-(bromomethyl)-1-isothiocyanato-2-methylbenzene (PubChem CID 23154245) has the molecular formula C9H8BrNS and a molecular weight of 242.14 g/mol. Its IUPAC name is 4-(bromomethyl)-1-isothiocyanato-2-methylbenzene.

Molecular Properties

Compound Name4-(bromomethyl)-1-isothiocyanato-2-methylbenzene
PubChem CID23154245
Molecular FormulaC9H8BrNS
Molecular Weight242.14 g/mol
Exact Mass240.96
IUPAC Name4-(bromomethyl)-1-isothiocyanato-2-methylbenzene
SMILESCc1cc(CBr)ccc1N=C=S
InChIInChI=1S/C9H8BrNS/c1-7-4-8(5-10)2-3-9(7)11-6-12/h2-4H,5H2,1H3
InChIKeyGQKCZTDFNRJHAM-UHFFFAOYSA-N
XLogP3.62
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.14
LogP ≤ 53.62
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 4-(bromomethyl)-1-isothiocyanato-2-methylbenzene?
The IUPAC name of 4-(bromomethyl)-1-isothiocyanato-2-methylbenzene (CID 23154245) is 4-(bromomethyl)-1-isothiocyanato-2-methylbenzene.
What is the SMILES notation for 4-(bromomethyl)-1-isothiocyanato-2-methylbenzene?
The canonical SMILES for 4-(bromomethyl)-1-isothiocyanato-2-methylbenzene is Cc1cc(CBr)ccc1N=C=S.
What is the InChIKey of 4-(bromomethyl)-1-isothiocyanato-2-methylbenzene?
The InChIKey is GQKCZTDFNRJHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNS/c1-7-4-8(5-10)2-3-9(7)11-6-12/h2-4H,5H2,1H3.
What are the key properties of 4-(bromomethyl)-1-isothiocyanato-2-methylbenzene?
4-(bromomethyl)-1-isothiocyanato-2-methylbenzene has a molecular weight of 242.14 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-isothiocyanato-2-methylbenzene is sourced from PubChem (CID 23154245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).