2-(pyridin-2-ylmethylsulfanyl)-6-(trioxidanylsulfanyl)-1H-benzimidazole

C13H11N3O3S2 — CID 21018941

IUPAC2-(pyridin-2-ylmethylsulfanyl)-6-(trioxidanylsulfanyl)-1H-benzimidazole
SMILESOOOSc1ccc2nc(SCc3ccccn3)[nH]c2c1
InChIInChI=1S/C13H11N3O3S2/c17-18-19-21-10-4-5-11-12(7-10)16-13(15-11)20-8-9-3-1-2-6-14-9/h1-7,17H,8H2,(H,15,16)
InChIKeyBBOOKSFHCAFNRL-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.68
Rot. Bonds6

About 2-(pyridin-2-ylmethylsulfanyl)-6-(trioxidanylsulfanyl)-1H-benzimidazole

2-(pyridin-2-ylmethylsulfanyl)-6-(trioxidanylsulfanyl)-1H-benzimidazole (PubChem CID 21018941) has the molecular formula C13H11N3O3S2 and a molecular weight of 321.38 g/mol. Its IUPAC name is 2-(pyridin-2-ylmethylsulfanyl)-6-(trioxidanylsulfanyl)-1H-benzimidazole.

Molecular Properties

Compound Name2-(pyridin-2-ylmethylsulfanyl)-6-(trioxidanylsulfanyl)-1H-benzimidazole
PubChem CID21018941
Molecular FormulaC13H11N3O3S2
Molecular Weight321.38 g/mol
Exact Mass321.02
IUPAC Name2-(pyridin-2-ylmethylsulfanyl)-6-(trioxidanylsulfanyl)-1H-benzimidazole
SMILESOOOSc1ccc2nc(SCc3ccccn3)[nH]c2c1
InChIInChI=1S/C13H11N3O3S2/c17-18-19-21-10-4-5-11-12(7-10)16-13(15-11)20-8-9-3-1-2-6-14-9/h1-7,17H,8H2,(H,15,16)
InChIKeyBBOOKSFHCAFNRL-UHFFFAOYSA-N
XLogP3.68
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5,6-dichloro-2-(pyridin-2-ylmethylsulfanyl)-1H-benzimidazole
CID 101040135
6-(pyridin-2-ylmethylsulfanyl)-5H-[1,3]dioxolo[4,5-f]benzimidazole;dihydrochloride
CID 23313798
2-(pyridin-2-ylmethylsulfanyl)-1,8-dihydro-[1,3]dioxino[4,5-f]benzimidazole
CID 13343806
6-ethoxy-2-(pyrimidin-2-ylmethylsulfanyl)-1H-benzimidazole
CID 99794984
2-[[4-(pyridin-2-ylmethylsulfanyl)phenyl]sulfanylmethyl]pyridine
CID 86021150
2-[(4-benzylsulfanyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole
CID 54362469
2-[(2-chloro-3-pyridinyl)methylsulfanyl]-6-ethoxy-1H-benzimidazole
CID 62465703
methyl 2-(pyridin-2-ylmethylsulfanyl)-1H-thieno[3,4-d]imidazole-4-carboxylate
CID 14014809
4-amino-2-(pyridin-2-ylmethylsulfanyl)-1H-pyrimidin-6-one
CID 135772618
2-(pyrazin-2-ylmethylsulfanyl)-3H-benzimidazol-5-amine
CID 112645835
1-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-3-pyridin-2-ylpropan-2-one
CID 159276775
2-[(4-chloro-2-pyridinyl)methylsulfanyl]-6-methoxy-1H-benzimidazole
CID 79245493

Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-2-ylmethylsulfanyl)-6-(trioxidanylsulfanyl)-1H-benzimidazole?
The IUPAC name of 2-(pyridin-2-ylmethylsulfanyl)-6-(trioxidanylsulfanyl)-1H-benzimidazole (CID 21018941) is 2-(pyridin-2-ylmethylsulfanyl)-6-(trioxidanylsulfanyl)-1H-benzimidazole.
What is the SMILES notation for 2-(pyridin-2-ylmethylsulfanyl)-6-(trioxidanylsulfanyl)-1H-benzimidazole?
The canonical SMILES for 2-(pyridin-2-ylmethylsulfanyl)-6-(trioxidanylsulfanyl)-1H-benzimidazole is OOOSc1ccc2nc(SCc3ccccn3)[nH]c2c1.
What is the InChIKey of 2-(pyridin-2-ylmethylsulfanyl)-6-(trioxidanylsulfanyl)-1H-benzimidazole?
The InChIKey is BBOOKSFHCAFNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3S2/c17-18-19-21-10-4-5-11-12(7-10)16-13(15-11)20-8-9-3-1-2-6-14-9/h1-7,17H,8H2,(H,15,16).
What are the key properties of 2-(pyridin-2-ylmethylsulfanyl)-6-(trioxidanylsulfanyl)-1H-benzimidazole?
2-(pyridin-2-ylmethylsulfanyl)-6-(trioxidanylsulfanyl)-1H-benzimidazole has a molecular weight of 321.38 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-2-ylmethylsulfanyl)-6-(trioxidanylsulfanyl)-1H-benzimidazole is sourced from PubChem (CID 21018941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).