5-bromo-2-isothiocyanato-1,3-dimethylbenzene

C9H8BrNS — CID 522642

IUPAC5-bromo-2-isothiocyanato-1,3-dimethylbenzene
SMILESCc1cc(Br)cc(C)c1N=C=S
InChIInChI=1S/C9H8BrNS/c1-6-3-8(10)4-7(2)9(6)11-5-12/h3-4H,1-2H3
InChIKeyCAANWLMQHPUROR-UHFFFAOYSA-N
MW242.14 g/mol
LogP3.80
Rot. Bonds1

About 5-bromo-2-isothiocyanato-1,3-dimethylbenzene

5-bromo-2-isothiocyanato-1,3-dimethylbenzene (PubChem CID 522642) has the molecular formula C9H8BrNS and a molecular weight of 242.14 g/mol. Its IUPAC name is 5-bromo-2-isothiocyanato-1,3-dimethylbenzene.

Molecular Properties

Compound Name5-bromo-2-isothiocyanato-1,3-dimethylbenzene
PubChem CID522642
Molecular FormulaC9H8BrNS
Molecular Weight242.14 g/mol
Exact Mass240.96
IUPAC Name5-bromo-2-isothiocyanato-1,3-dimethylbenzene
SMILESCc1cc(Br)cc(C)c1N=C=S
InChIInChI=1S/C9H8BrNS/c1-6-3-8(10)4-7(2)9(6)11-5-12/h3-4H,1-2H3
InChIKeyCAANWLMQHPUROR-UHFFFAOYSA-N
XLogP3.80
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.14
LogP ≤ 53.80
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 5-bromo-2-isothiocyanato-1,3-dimethylbenzene?
The IUPAC name of 5-bromo-2-isothiocyanato-1,3-dimethylbenzene (CID 522642) is 5-bromo-2-isothiocyanato-1,3-dimethylbenzene.
What is the SMILES notation for 5-bromo-2-isothiocyanato-1,3-dimethylbenzene?
The canonical SMILES for 5-bromo-2-isothiocyanato-1,3-dimethylbenzene is Cc1cc(Br)cc(C)c1N=C=S.
What is the InChIKey of 5-bromo-2-isothiocyanato-1,3-dimethylbenzene?
The InChIKey is CAANWLMQHPUROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNS/c1-6-3-8(10)4-7(2)9(6)11-5-12/h3-4H,1-2H3.
What are the key properties of 5-bromo-2-isothiocyanato-1,3-dimethylbenzene?
5-bromo-2-isothiocyanato-1,3-dimethylbenzene has a molecular weight of 242.14 g/mol, XLogP of 3.80, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-isothiocyanato-1,3-dimethylbenzene is sourced from PubChem (CID 522642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).