1-(3-ethylsulfanylpropyl)-2-(methylsulfonylmethyl)benzimidazole

C14H20N2O2S2 — CID 84584744

IUPAC1-(3-ethylsulfanylpropyl)-2-(methylsulfonylmethyl)benzimidazole
SMILESCCSCCCn1c(CS(C)(=O)=O)nc2ccccc21
InChIInChI=1S/C14H20N2O2S2/c1-3-19-10-6-9-16-13-8-5-4-7-12(13)15-14(16)11-20(2,17)18/h4-5,7-8H,3,6,9-11H2,1-2H3
InChIKeyAKMZIWBPRFYRQB-UHFFFAOYSA-N
MW312.46 g/mol
LogP2.72
Rot. Bonds7

About 1-(3-ethylsulfanylpropyl)-2-(methylsulfonylmethyl)benzimidazole

1-(3-ethylsulfanylpropyl)-2-(methylsulfonylmethyl)benzimidazole (PubChem CID 84584744) has the molecular formula C14H20N2O2S2 and a molecular weight of 312.46 g/mol. Its IUPAC name is 1-(3-ethylsulfanylpropyl)-2-(methylsulfonylmethyl)benzimidazole.

Molecular Properties

Compound Name1-(3-ethylsulfanylpropyl)-2-(methylsulfonylmethyl)benzimidazole
PubChem CID84584744
Molecular FormulaC14H20N2O2S2
Molecular Weight312.46 g/mol
Exact Mass312.10
IUPAC Name1-(3-ethylsulfanylpropyl)-2-(methylsulfonylmethyl)benzimidazole
SMILESCCSCCCn1c(CS(C)(=O)=O)nc2ccccc21
InChIInChI=1S/C14H20N2O2S2/c1-3-19-10-6-9-16-13-8-5-4-7-12(13)15-14(16)11-20(2,17)18/h4-5,7-8H,3,6,9-11H2,1-2H3
InChIKeyAKMZIWBPRFYRQB-UHFFFAOYSA-N
XLogP2.72
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-1-(2-ethylsulfanylethyl)benzimidazole
CID 116622472
1-[3-(2-methylimidazol-1-yl)propyl]-2-(methylsulfonylmethyl)benzimidazole
CID 75439550
1-(3-ethylsulfonylpropyl)-2-propylbenzimidazole
CID 116626944
2-methyl-1-(3-methylsulfonylpropyl)benzimidazole
CID 79760730
3-iodo-1-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]indazole
CID 10278292
N-(1-methylpyrazol-3-yl)-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetamide
CID 35747603
1,7-bis(2-ethylbenzimidazol-1-yl)heptan-4-one
CID 139073818
2-(2-chloroethyl)-1-(3-ethylsulfanylpropyl)-5-methylbenzimidazole
CID 114248558
1-[[1-(2-methylsulfonylethyl)benzimidazol-2-yl]methyl]benzotriazole
CID 5272017
2-heptyl-1-nonylbenzimidazole
CID 139787766
2-nonyl-1-undecylbenzimidazole
CID 139787757
3-[[2-(methylsulfonylmethyl)benzimidazol-1-yl]methyl]benzamide
CID 71942268

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfanylpropyl)-2-(methylsulfonylmethyl)benzimidazole?
The IUPAC name of 1-(3-ethylsulfanylpropyl)-2-(methylsulfonylmethyl)benzimidazole (CID 84584744) is 1-(3-ethylsulfanylpropyl)-2-(methylsulfonylmethyl)benzimidazole.
What is the SMILES notation for 1-(3-ethylsulfanylpropyl)-2-(methylsulfonylmethyl)benzimidazole?
The canonical SMILES for 1-(3-ethylsulfanylpropyl)-2-(methylsulfonylmethyl)benzimidazole is CCSCCCn1c(CS(C)(=O)=O)nc2ccccc21.
What is the InChIKey of 1-(3-ethylsulfanylpropyl)-2-(methylsulfonylmethyl)benzimidazole?
The InChIKey is AKMZIWBPRFYRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S2/c1-3-19-10-6-9-16-13-8-5-4-7-12(13)15-14(16)11-20(2,17)18/h4-5,7-8H,3,6,9-11H2,1-2H3.
What are the key properties of 1-(3-ethylsulfanylpropyl)-2-(methylsulfonylmethyl)benzimidazole?
1-(3-ethylsulfanylpropyl)-2-(methylsulfonylmethyl)benzimidazole has a molecular weight of 312.46 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylsulfanylpropyl)-2-(methylsulfonylmethyl)benzimidazole is sourced from PubChem (CID 84584744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).