2-[8-(1H-benzimidazol-2-ylsulfanyl)octylsulfanyl]-1H-benzimidazole

C22H26N4S2 — CID 13134043

IUPAC2-[8-(1H-benzimidazol-2-ylsulfanyl)octylsulfanyl]-1H-benzimidazole
SMILESc1ccc2[nH]c(SCCCCCCCCSc3nc4ccccc4[nH]3)nc2c1
InChIInChI=1S/C22H26N4S2/c1(3-9-15-27-21-23-17-11-5-6-12-18(17)24-21)2-4-10-16-28-22-25-19-13-7-8-14-20(19)26-22/h5-8,11-14H,1-4,9-10,15-16H2,(H,23,24)(H,25,26)
InChIKeyTXKLMJKEHJQEQK-UHFFFAOYSA-N
MW410.61 g/mol
LogP6.66
Rot. Bonds11

About 2-[8-(1H-benzimidazol-2-ylsulfanyl)octylsulfanyl]-1H-benzimidazole

2-[8-(1H-benzimidazol-2-ylsulfanyl)octylsulfanyl]-1H-benzimidazole (PubChem CID 13134043) has the molecular formula C22H26N4S2 and a molecular weight of 410.61 g/mol. Its IUPAC name is 2-[8-(1H-benzimidazol-2-ylsulfanyl)octylsulfanyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[8-(1H-benzimidazol-2-ylsulfanyl)octylsulfanyl]-1H-benzimidazole
PubChem CID13134043
Molecular FormulaC22H26N4S2
Molecular Weight410.61 g/mol
Exact Mass410.16
IUPAC Name2-[8-(1H-benzimidazol-2-ylsulfanyl)octylsulfanyl]-1H-benzimidazole
SMILESc1ccc2[nH]c(SCCCCCCCCSc3nc4ccccc4[nH]3)nc2c1
InChIInChI=1S/C22H26N4S2/c1(3-9-15-27-21-23-17-11-5-6-12-18(17)24-21)2-4-10-16-28-22-25-19-13-7-8-14-20(19)26-22/h5-8,11-14H,1-4,9-10,15-16H2,(H,23,24)(H,25,26)
InChIKeyTXKLMJKEHJQEQK-UHFFFAOYSA-N
XLogP6.66
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.61
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-(1H-benzimidazol-2-ylsulfanyl)octan-1-ol
CID 22675439
2-pentylsulfanyl-1H-benzimidazole;hydrobromide
CID 171154912
2-octadecylsulfanyl-1H-benzimidazole;hydrobromide
CID 54609164
2-[5-(1H-benzimidazol-2-yl)pentylsulfanyl]-1H-benzimidazole
CID 20685286
6-(1H-benzimidazol-2-ylsulfanyl)hexanoic acid
CID 46784599
3-(1H-benzimidazol-2-ylsulfanyl)-N-methylpropan-1-amine
CID 61386461
2-(1H-benzimidazol-2-ylsulfanyl)ethanamine;hydrochloride
CID 86262361
5-(1H-benzimidazol-2-ylsulfanyl)pentan-2-amine
CID 64621123
3-(1H-benzimidazol-2-ylsulfanyl)propyl-trimethylazanium;bromide;hydrobromide
CID 5351691
6-(1H-benzimidazol-2-ylsulfanyl)-2,2-dimethylhexan-1-amine
CID 106713292
2-(2-phenylethylsulfanyl)-1H-benzimidazole;hydrobromide
CID 134106203
5-(1H-benzimidazol-2-ylsulfanyl)pentanimidamide
CID 54965649

Frequently Asked Questions

What is the IUPAC name of 2-[8-(1H-benzimidazol-2-ylsulfanyl)octylsulfanyl]-1H-benzimidazole?
The IUPAC name of 2-[8-(1H-benzimidazol-2-ylsulfanyl)octylsulfanyl]-1H-benzimidazole (CID 13134043) is 2-[8-(1H-benzimidazol-2-ylsulfanyl)octylsulfanyl]-1H-benzimidazole.
What is the SMILES notation for 2-[8-(1H-benzimidazol-2-ylsulfanyl)octylsulfanyl]-1H-benzimidazole?
The canonical SMILES for 2-[8-(1H-benzimidazol-2-ylsulfanyl)octylsulfanyl]-1H-benzimidazole is c1ccc2[nH]c(SCCCCCCCCSc3nc4ccccc4[nH]3)nc2c1.
What is the InChIKey of 2-[8-(1H-benzimidazol-2-ylsulfanyl)octylsulfanyl]-1H-benzimidazole?
The InChIKey is TXKLMJKEHJQEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4S2/c1(3-9-15-27-21-23-17-11-5-6-12-18(17)24-21)2-4-10-16-28-22-25-19-13-7-8-14-20(19)26-22/h5-8,11-14H,1-4,9-10,15-16H2,(H,23,24)(H,25,26).
What are the key properties of 2-[8-(1H-benzimidazol-2-ylsulfanyl)octylsulfanyl]-1H-benzimidazole?
2-[8-(1H-benzimidazol-2-ylsulfanyl)octylsulfanyl]-1H-benzimidazole has a molecular weight of 410.61 g/mol, XLogP of 6.66, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(1H-benzimidazol-2-ylsulfanyl)octylsulfanyl]-1H-benzimidazole is sourced from PubChem (CID 13134043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).