4-(6-bromobenzimidazol-1-yl)thiane 1-oxide

C12H13BrN2OS — CID 139394841

IUPAC4-(6-bromobenzimidazol-1-yl)thiane 1-oxide
SMILESO=S1CCC(n2cnc3ccc(Br)cc32)CC1
InChIInChI=1S/C12H13BrN2OS/c13-9-1-2-11-12(7-9)15(8-14-11)10-3-5-17(16)6-4-10/h1-2,7-8,10H,3-6H2
InChIKeyBPHIZETZHXFOKN-UHFFFAOYSA-N
MW313.22 g/mol
LogP2.88
Rot. Bonds1

About 4-(6-bromobenzimidazol-1-yl)thiane 1-oxide

4-(6-bromobenzimidazol-1-yl)thiane 1-oxide (PubChem CID 139394841) has the molecular formula C12H13BrN2OS and a molecular weight of 313.22 g/mol. Its IUPAC name is 4-(6-bromobenzimidazol-1-yl)thiane 1-oxide.

Molecular Properties

Compound Name4-(6-bromobenzimidazol-1-yl)thiane 1-oxide
PubChem CID139394841
Molecular FormulaC12H13BrN2OS
Molecular Weight313.22 g/mol
Exact Mass311.99
IUPAC Name4-(6-bromobenzimidazol-1-yl)thiane 1-oxide
SMILESO=S1CCC(n2cnc3ccc(Br)cc32)CC1
InChIInChI=1S/C12H13BrN2OS/c13-9-1-2-11-12(7-9)15(8-14-11)10-3-5-17(16)6-4-10/h1-2,7-8,10H,3-6H2
InChIKeyBPHIZETZHXFOKN-UHFFFAOYSA-N
XLogP2.88
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(6-bromobenzimidazol-1-yl)thiane 1-oxide?
The IUPAC name of 4-(6-bromobenzimidazol-1-yl)thiane 1-oxide (CID 139394841) is 4-(6-bromobenzimidazol-1-yl)thiane 1-oxide.
What is the SMILES notation for 4-(6-bromobenzimidazol-1-yl)thiane 1-oxide?
The canonical SMILES for 4-(6-bromobenzimidazol-1-yl)thiane 1-oxide is O=S1CCC(n2cnc3ccc(Br)cc32)CC1.
What is the InChIKey of 4-(6-bromobenzimidazol-1-yl)thiane 1-oxide?
The InChIKey is BPHIZETZHXFOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2OS/c13-9-1-2-11-12(7-9)15(8-14-11)10-3-5-17(16)6-4-10/h1-2,7-8,10H,3-6H2.
What are the key properties of 4-(6-bromobenzimidazol-1-yl)thiane 1-oxide?
4-(6-bromobenzimidazol-1-yl)thiane 1-oxide has a molecular weight of 313.22 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromobenzimidazol-1-yl)thiane 1-oxide is sourced from PubChem (CID 139394841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).