2-bromo-1-(thian-3-yl)imidazole

C8H11BrN2S — CID 84737479

IUPAC2-bromo-1-(thian-3-yl)imidazole
SMILESBrc1nccn1C1CCCSC1
InChIInChI=1S/C8H11BrN2S/c9-8-10-3-4-11(8)7-2-1-5-12-6-7/h3-4,7H,1-2,5-6H2
InChIKeyWAWNINRRABNCLC-UHFFFAOYSA-N
MW247.16 g/mol
LogP2.71
Rot. Bonds1

About 2-bromo-1-(thian-3-yl)imidazole

2-bromo-1-(thian-3-yl)imidazole (PubChem CID 84737479) has the molecular formula C8H11BrN2S and a molecular weight of 247.16 g/mol. Its IUPAC name is 2-bromo-1-(thian-3-yl)imidazole.

Molecular Properties

Compound Name2-bromo-1-(thian-3-yl)imidazole
PubChem CID84737479
Molecular FormulaC8H11BrN2S
Molecular Weight247.16 g/mol
Exact Mass245.98
IUPAC Name2-bromo-1-(thian-3-yl)imidazole
SMILESBrc1nccn1C1CCCSC1
InChIInChI=1S/C8H11BrN2S/c9-8-10-3-4-11(8)7-2-1-5-12-6-7/h3-4,7H,1-2,5-6H2
InChIKeyWAWNINRRABNCLC-UHFFFAOYSA-N
XLogP2.71
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 ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(thian-3-yl)imidazole?
The IUPAC name of 2-bromo-1-(thian-3-yl)imidazole (CID 84737479) is 2-bromo-1-(thian-3-yl)imidazole.
What is the SMILES notation for 2-bromo-1-(thian-3-yl)imidazole?
The canonical SMILES for 2-bromo-1-(thian-3-yl)imidazole is Brc1nccn1C1CCCSC1.
What is the InChIKey of 2-bromo-1-(thian-3-yl)imidazole?
The InChIKey is WAWNINRRABNCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2S/c9-8-10-3-4-11(8)7-2-1-5-12-6-7/h3-4,7H,1-2,5-6H2.
What are the key properties of 2-bromo-1-(thian-3-yl)imidazole?
2-bromo-1-(thian-3-yl)imidazole has a molecular weight of 247.16 g/mol, XLogP of 2.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(thian-3-yl)imidazole is sourced from PubChem (CID 84737479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).