4,5,6,7-tetrabromo-2-methylsulfanyl-1H-benzimidazole

C8H4Br4N2S — CID 5326977

IUPAC4,5,6,7-tetrabromo-2-methylsulfanyl-1H-benzimidazole
SMILESCSc1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1
InChIInChI=1S/C8H4Br4N2S/c1-15-8-13-6-4(11)2(9)3(10)5(12)7(6)14-8/h1H3,(H,13,14)
InChIKeyZIGJZZDDPXRGTL-UHFFFAOYSA-N
MW479.82 g/mol
LogP5.33
Rot. Bonds1

About 4,5,6,7-tetrabromo-2-methylsulfanyl-1H-benzimidazole

4,5,6,7-tetrabromo-2-methylsulfanyl-1H-benzimidazole (PubChem CID 5326977) has the molecular formula C8H4Br4N2S and a molecular weight of 479.82 g/mol. Its IUPAC name is 4,5,6,7-tetrabromo-2-methylsulfanyl-1H-benzimidazole.

Molecular Properties

Compound Name4,5,6,7-tetrabromo-2-methylsulfanyl-1H-benzimidazole
PubChem CID5326977
Molecular FormulaC8H4Br4N2S
Molecular Weight479.82 g/mol
Exact Mass475.68
IUPAC Name4,5,6,7-tetrabromo-2-methylsulfanyl-1H-benzimidazole
SMILESCSc1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1
InChIInChI=1S/C8H4Br4N2S/c1-15-8-13-6-4(11)2(9)3(10)5(12)7(6)14-8/h1H3,(H,13,14)
InChIKeyZIGJZZDDPXRGTL-UHFFFAOYSA-N
XLogP5.33
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.82
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrabromo-2-methylsulfanyl-1H-benzimidazole?
The IUPAC name of 4,5,6,7-tetrabromo-2-methylsulfanyl-1H-benzimidazole (CID 5326977) is 4,5,6,7-tetrabromo-2-methylsulfanyl-1H-benzimidazole.
What is the SMILES notation for 4,5,6,7-tetrabromo-2-methylsulfanyl-1H-benzimidazole?
The canonical SMILES for 4,5,6,7-tetrabromo-2-methylsulfanyl-1H-benzimidazole is CSc1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1.
What is the InChIKey of 4,5,6,7-tetrabromo-2-methylsulfanyl-1H-benzimidazole?
The InChIKey is ZIGJZZDDPXRGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Br4N2S/c1-15-8-13-6-4(11)2(9)3(10)5(12)7(6)14-8/h1H3,(H,13,14).
What are the key properties of 4,5,6,7-tetrabromo-2-methylsulfanyl-1H-benzimidazole?
4,5,6,7-tetrabromo-2-methylsulfanyl-1H-benzimidazole has a molecular weight of 479.82 g/mol, XLogP of 5.33, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrabromo-2-methylsulfanyl-1H-benzimidazole is sourced from PubChem (CID 5326977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).