5-bromo-1-methyl-2-(thiolan-3-yl)imidazole

C8H11BrN2S — CID 117259137

IUPAC5-bromo-1-methyl-2-(thiolan-3-yl)imidazole
SMILESCn1c(Br)cnc1C1CCSC1
InChIInChI=1S/C8H11BrN2S/c1-11-7(9)4-10-8(11)6-2-3-12-5-6/h4,6H,2-3,5H2,1H3
InChIKeyLOSSHNYTFXXCFN-UHFFFAOYSA-N
MW247.16 g/mol
LogP2.40
Rot. Bonds1

About 5-bromo-1-methyl-2-(thiolan-3-yl)imidazole

5-bromo-1-methyl-2-(thiolan-3-yl)imidazole (PubChem CID 117259137) has the molecular formula C8H11BrN2S and a molecular weight of 247.16 g/mol. Its IUPAC name is 5-bromo-1-methyl-2-(thiolan-3-yl)imidazole.

Molecular Properties

Compound Name5-bromo-1-methyl-2-(thiolan-3-yl)imidazole
PubChem CID117259137
Molecular FormulaC8H11BrN2S
Molecular Weight247.16 g/mol
Exact Mass245.98
IUPAC Name5-bromo-1-methyl-2-(thiolan-3-yl)imidazole
SMILESCn1c(Br)cnc1C1CCSC1
InChIInChI=1S/C8H11BrN2S/c1-11-7(9)4-10-8(11)6-2-3-12-5-6/h4,6H,2-3,5H2,1H3
InChIKeyLOSSHNYTFXXCFN-UHFFFAOYSA-N
XLogP2.40
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.16
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-methyl-2-(thiolan-3-yl)imidazole?
The IUPAC name of 5-bromo-1-methyl-2-(thiolan-3-yl)imidazole (CID 117259137) is 5-bromo-1-methyl-2-(thiolan-3-yl)imidazole.
What is the SMILES notation for 5-bromo-1-methyl-2-(thiolan-3-yl)imidazole?
The canonical SMILES for 5-bromo-1-methyl-2-(thiolan-3-yl)imidazole is Cn1c(Br)cnc1C1CCSC1.
What is the InChIKey of 5-bromo-1-methyl-2-(thiolan-3-yl)imidazole?
The InChIKey is LOSSHNYTFXXCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2S/c1-11-7(9)4-10-8(11)6-2-3-12-5-6/h4,6H,2-3,5H2,1H3.
What are the key properties of 5-bromo-1-methyl-2-(thiolan-3-yl)imidazole?
5-bromo-1-methyl-2-(thiolan-3-yl)imidazole has a molecular weight of 247.16 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-methyl-2-(thiolan-3-yl)imidazole is sourced from PubChem (CID 117259137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).