2-[(4-bromophenyl)methylsulfanyl]-6-methoxy-1H-benzimidazole

C15H13BrN2OS — CID 827839

IUPAC2-[(4-bromophenyl)methylsulfanyl]-6-methoxy-1H-benzimidazole
SMILESCOc1ccc2nc(SCc3ccc(Br)cc3)[nH]c2c1
InChIInChI=1S/C15H13BrN2OS/c1-19-12-6-7-13-14(8-12)18-15(17-13)20-9-10-2-4-11(16)5-3-10/h2-8H,9H2,1H3,(H,17,18)
InChIKeyLWYPYTJNIOQAJR-UHFFFAOYSA-N
MW349.25 g/mol
LogP4.63
Rot. Bonds4

About 2-[(4-bromophenyl)methylsulfanyl]-6-methoxy-1H-benzimidazole

2-[(4-bromophenyl)methylsulfanyl]-6-methoxy-1H-benzimidazole (PubChem CID 827839) has the molecular formula C15H13BrN2OS and a molecular weight of 349.25 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylsulfanyl]-6-methoxy-1H-benzimidazole.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylsulfanyl]-6-methoxy-1H-benzimidazole
PubChem CID827839
Molecular FormulaC15H13BrN2OS
Molecular Weight349.25 g/mol
Exact Mass347.99
IUPAC Name2-[(4-bromophenyl)methylsulfanyl]-6-methoxy-1H-benzimidazole
SMILESCOc1ccc2nc(SCc3ccc(Br)cc3)[nH]c2c1
InChIInChI=1S/C15H13BrN2OS/c1-19-12-6-7-13-14(8-12)18-15(17-13)20-9-10-2-4-11(16)5-3-10/h2-8H,9H2,1H3,(H,17,18)
InChIKeyLWYPYTJNIOQAJR-UHFFFAOYSA-N
XLogP4.63
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-6-methoxy-1H-benzimidazole?
The IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-6-methoxy-1H-benzimidazole (CID 827839) is 2-[(4-bromophenyl)methylsulfanyl]-6-methoxy-1H-benzimidazole.
What is the SMILES notation for 2-[(4-bromophenyl)methylsulfanyl]-6-methoxy-1H-benzimidazole?
The canonical SMILES for 2-[(4-bromophenyl)methylsulfanyl]-6-methoxy-1H-benzimidazole is COc1ccc2nc(SCc3ccc(Br)cc3)[nH]c2c1.
What is the InChIKey of 2-[(4-bromophenyl)methylsulfanyl]-6-methoxy-1H-benzimidazole?
The InChIKey is LWYPYTJNIOQAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2OS/c1-19-12-6-7-13-14(8-12)18-15(17-13)20-9-10-2-4-11(16)5-3-10/h2-8H,9H2,1H3,(H,17,18).
What are the key properties of 2-[(4-bromophenyl)methylsulfanyl]-6-methoxy-1H-benzimidazole?
2-[(4-bromophenyl)methylsulfanyl]-6-methoxy-1H-benzimidazole has a molecular weight of 349.25 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylsulfanyl]-6-methoxy-1H-benzimidazole is sourced from PubChem (CID 827839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).