4-bromo-2-isothiocyanato-1-methylbenzene

C8H6BrNS — CID 4565392

IUPAC4-bromo-2-isothiocyanato-1-methylbenzene
SMILESCc1ccc(Br)cc1N=C=S
InChIInChI=1S/C8H6BrNS/c1-6-2-3-7(9)4-8(6)10-5-11/h2-4H,1H3
InChIKeyHNSJTLHUJVEKDQ-UHFFFAOYSA-N
MW228.11 g/mol
LogP3.49
Rot. Bonds1

About 4-bromo-2-isothiocyanato-1-methylbenzene

4-bromo-2-isothiocyanato-1-methylbenzene (PubChem CID 4565392) has the molecular formula C8H6BrNS and a molecular weight of 228.11 g/mol. Its IUPAC name is 4-bromo-2-isothiocyanato-1-methylbenzene.

Molecular Properties

Compound Name4-bromo-2-isothiocyanato-1-methylbenzene
PubChem CID4565392
Molecular FormulaC8H6BrNS
Molecular Weight228.11 g/mol
Exact Mass226.94
IUPAC Name4-bromo-2-isothiocyanato-1-methylbenzene
SMILESCc1ccc(Br)cc1N=C=S
InChIInChI=1S/C8H6BrNS/c1-6-2-3-7(9)4-8(6)10-5-11/h2-4H,1H3
InChIKeyHNSJTLHUJVEKDQ-UHFFFAOYSA-N
XLogP3.49
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.11
LogP ≤ 53.49
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 4-bromo-2-isothiocyanato-1-methylbenzene?
The IUPAC name of 4-bromo-2-isothiocyanato-1-methylbenzene (CID 4565392) is 4-bromo-2-isothiocyanato-1-methylbenzene.
What is the SMILES notation for 4-bromo-2-isothiocyanato-1-methylbenzene?
The canonical SMILES for 4-bromo-2-isothiocyanato-1-methylbenzene is Cc1ccc(Br)cc1N=C=S.
What is the InChIKey of 4-bromo-2-isothiocyanato-1-methylbenzene?
The InChIKey is HNSJTLHUJVEKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrNS/c1-6-2-3-7(9)4-8(6)10-5-11/h2-4H,1H3.
What are the key properties of 4-bromo-2-isothiocyanato-1-methylbenzene?
4-bromo-2-isothiocyanato-1-methylbenzene has a molecular weight of 228.11 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-isothiocyanato-1-methylbenzene is sourced from PubChem (CID 4565392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).