1-bromo-2-chloro-4-isothiocyanato-5-methylbenzene

C8H5BrClNS — CID 7183296

IUPAC1-bromo-2-chloro-4-isothiocyanato-5-methylbenzene
SMILESCc1cc(Br)c(Cl)cc1N=C=S
InChIInChI=1S/C8H5BrClNS/c1-5-2-6(9)7(10)3-8(5)11-4-12/h2-3H,1H3
InChIKeyKWMYSOAUHVIFPE-UHFFFAOYSA-N
MW262.56 g/mol
LogP4.15
Rot. Bonds1

About 1-bromo-2-chloro-4-isothiocyanato-5-methylbenzene

1-bromo-2-chloro-4-isothiocyanato-5-methylbenzene (PubChem CID 7183296) has the molecular formula C8H5BrClNS and a molecular weight of 262.56 g/mol. Its IUPAC name is 1-bromo-2-chloro-4-isothiocyanato-5-methylbenzene.

Molecular Properties

Compound Name1-bromo-2-chloro-4-isothiocyanato-5-methylbenzene
PubChem CID7183296
Molecular FormulaC8H5BrClNS
Molecular Weight262.56 g/mol
Exact Mass260.90
IUPAC Name1-bromo-2-chloro-4-isothiocyanato-5-methylbenzene
SMILESCc1cc(Br)c(Cl)cc1N=C=S
InChIInChI=1S/C8H5BrClNS/c1-5-2-6(9)7(10)3-8(5)11-4-12/h2-3H,1H3
InChIKeyKWMYSOAUHVIFPE-UHFFFAOYSA-N
XLogP4.15
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.56
LogP ≤ 54.15
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-chloro-4-isothiocyanato-5-methylbenzene?
The IUPAC name of 1-bromo-2-chloro-4-isothiocyanato-5-methylbenzene (CID 7183296) is 1-bromo-2-chloro-4-isothiocyanato-5-methylbenzene.
What is the SMILES notation for 1-bromo-2-chloro-4-isothiocyanato-5-methylbenzene?
The canonical SMILES for 1-bromo-2-chloro-4-isothiocyanato-5-methylbenzene is Cc1cc(Br)c(Cl)cc1N=C=S.
What is the InChIKey of 1-bromo-2-chloro-4-isothiocyanato-5-methylbenzene?
The InChIKey is KWMYSOAUHVIFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrClNS/c1-5-2-6(9)7(10)3-8(5)11-4-12/h2-3H,1H3.
What are the key properties of 1-bromo-2-chloro-4-isothiocyanato-5-methylbenzene?
1-bromo-2-chloro-4-isothiocyanato-5-methylbenzene has a molecular weight of 262.56 g/mol, XLogP of 4.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-chloro-4-isothiocyanato-5-methylbenzene is sourced from PubChem (CID 7183296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).