6-tert-butyl-5-(tritiooxydisulfanyl)-1H-benzimidazole

C11H14N2OS2 — CID 59043005

IUPAC6-tert-butyl-5-(tritiooxydisulfanyl)-1H-benzimidazole
SMILES[3H]OSSc1cc2nc[nH]c2cc1C(C)(C)C
InChIInChI=1S/C11H14N2OS2/c1-11(2,3)7-4-8-9(13-6-12-8)5-10(7)15-16-14/h4-6,14H,1-3H3,(H,12,13)/i/hT
InChIKeyDWSIQCNDUVKFBS-MNYXATJNSA-N
MW256.39 g/mol
LogP4.07
Rot. Bonds3

About 6-tert-butyl-5-(tritiooxydisulfanyl)-1H-benzimidazole

6-tert-butyl-5-(tritiooxydisulfanyl)-1H-benzimidazole (PubChem CID 59043005) has the molecular formula C11H14N2OS2 and a molecular weight of 256.39 g/mol. Its IUPAC name is 6-tert-butyl-5-(tritiooxydisulfanyl)-1H-benzimidazole.

Molecular Properties

Compound Name6-tert-butyl-5-(tritiooxydisulfanyl)-1H-benzimidazole
PubChem CID59043005
Molecular FormulaC11H14N2OS2
Molecular Weight256.39 g/mol
Exact Mass256.06
IUPAC Name6-tert-butyl-5-(tritiooxydisulfanyl)-1H-benzimidazole
SMILES[3H]OSSc1cc2nc[nH]c2cc1C(C)(C)C
InChIInChI=1S/C11H14N2OS2/c1-11(2,3)7-4-8-9(13-6-12-8)5-10(7)15-16-14/h4-6,14H,1-3H3,(H,12,13)/i/hT
InChIKeyDWSIQCNDUVKFBS-MNYXATJNSA-N
XLogP4.07
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-tert-butyl-7-(tritiooxydisulfanyl)-1,4-dihydroquinoxaline-2,3-dione
CID 59043001
5-(hydroxydisulfanyl)-6-propan-2-yl-1H-benzimidazole
CID 22975284
6-(2,2-dimethylpropyl)-1H-benzimidazole
CID 58236536
6-methylsulfanyl-3H-benzimidazole-5-carbonyl chloride
CID 130999826
6-tert-butyl-5-propan-2-yl-1H-imidazo[4,5-b]pyridine
CID 130438978
dichlorocobalt;5,6-dimethyl-1H-benzimidazole
CID 160743533
5-methylsulfinyl-6-(trifluoromethyl)-1H-benzimidazole
CID 175904809
bis(3H-benzimidazol-5-yl)methanone
CID 71332789
1-(3H-benzimidazol-5-yl)-3-(2,4,4-trimethylpentan-2-yl)urea
CID 108885927
3-(3H-benzimidazol-5-ylsulfanyl)-2-methylpropanoic acid
CID 116852980
2-N-[2-(3H-benzimidazol-5-yl)ethyl]-2-methylpropane-1,2-diamine
CID 115132184
1-N-[2-(3H-benzimidazol-5-yl)ethyl]-2-methylpropane-1,2-diamine
CID 115136178

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-5-(tritiooxydisulfanyl)-1H-benzimidazole?
The IUPAC name of 6-tert-butyl-5-(tritiooxydisulfanyl)-1H-benzimidazole (CID 59043005) is 6-tert-butyl-5-(tritiooxydisulfanyl)-1H-benzimidazole.
What is the SMILES notation for 6-tert-butyl-5-(tritiooxydisulfanyl)-1H-benzimidazole?
The canonical SMILES for 6-tert-butyl-5-(tritiooxydisulfanyl)-1H-benzimidazole is [3H]OSSc1cc2nc[nH]c2cc1C(C)(C)C.
What is the InChIKey of 6-tert-butyl-5-(tritiooxydisulfanyl)-1H-benzimidazole?
The InChIKey is DWSIQCNDUVKFBS-MNYXATJNSA-N. The full InChI is InChI=1S/C11H14N2OS2/c1-11(2,3)7-4-8-9(13-6-12-8)5-10(7)15-16-14/h4-6,14H,1-3H3,(H,12,13)/i/hT.
What are the key properties of 6-tert-butyl-5-(tritiooxydisulfanyl)-1H-benzimidazole?
6-tert-butyl-5-(tritiooxydisulfanyl)-1H-benzimidazole has a molecular weight of 256.39 g/mol, XLogP of 4.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-5-(tritiooxydisulfanyl)-1H-benzimidazole is sourced from PubChem (CID 59043005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).