2-pentylsulfanyl-1H-benzimidazole;hydrobromide

C12H17BrN2S — CID 171154912

IUPAC2-pentylsulfanyl-1H-benzimidazole;hydrobromide
SMILESBr.CCCCCSc1nc2ccccc2[nH]1
InChIInChI=1S/C12H16N2S.BrH/c1-2-3-6-9-15-12-13-10-7-4-5-8-11(10)14-12;/h4-5,7-8H,2-3,6,9H2,1H3,(H,13,14);1H
InChIKeyYTHKZGXHUPEWHK-UHFFFAOYSA-N
MW301.25 g/mol
LogP4.42
Rot. Bonds5

About 2-pentylsulfanyl-1H-benzimidazole;hydrobromide

2-pentylsulfanyl-1H-benzimidazole;hydrobromide (PubChem CID 171154912) has the molecular formula C12H17BrN2S and a molecular weight of 301.25 g/mol. Its IUPAC name is 2-pentylsulfanyl-1H-benzimidazole;hydrobromide.

Molecular Properties

Compound Name2-pentylsulfanyl-1H-benzimidazole;hydrobromide
PubChem CID171154912
Molecular FormulaC12H17BrN2S
Molecular Weight301.25 g/mol
Exact Mass300.03
IUPAC Name2-pentylsulfanyl-1H-benzimidazole;hydrobromide
SMILESBr.CCCCCSc1nc2ccccc2[nH]1
InChIInChI=1S/C12H16N2S.BrH/c1-2-3-6-9-15-12-13-10-7-4-5-8-11(10)14-12;/h4-5,7-8H,2-3,6,9H2,1H3,(H,13,14);1H
InChIKeyYTHKZGXHUPEWHK-UHFFFAOYSA-N
XLogP4.42
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]butan-1-amine
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2-[5-(1H-benzimidazol-2-yl)pentylsulfanyl]-1H-benzimidazole
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N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]heptan-2-amine
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Frequently Asked Questions

What is the IUPAC name of 2-pentylsulfanyl-1H-benzimidazole;hydrobromide?
The IUPAC name of 2-pentylsulfanyl-1H-benzimidazole;hydrobromide (CID 171154912) is 2-pentylsulfanyl-1H-benzimidazole;hydrobromide.
What is the SMILES notation for 2-pentylsulfanyl-1H-benzimidazole;hydrobromide?
The canonical SMILES for 2-pentylsulfanyl-1H-benzimidazole;hydrobromide is Br.CCCCCSc1nc2ccccc2[nH]1.
What is the InChIKey of 2-pentylsulfanyl-1H-benzimidazole;hydrobromide?
The InChIKey is YTHKZGXHUPEWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S.BrH/c1-2-3-6-9-15-12-13-10-7-4-5-8-11(10)14-12;/h4-5,7-8H,2-3,6,9H2,1H3,(H,13,14);1H.
What are the key properties of 2-pentylsulfanyl-1H-benzimidazole;hydrobromide?
2-pentylsulfanyl-1H-benzimidazole;hydrobromide has a molecular weight of 301.25 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentylsulfanyl-1H-benzimidazole;hydrobromide is sourced from PubChem (CID 171154912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).