2-(2-decylsulfanylethyl)-1H-benzimidazole

C19H30N2S — CID 139610484

IUPAC2-(2-decylsulfanylethyl)-1H-benzimidazole
SMILESCCCCCCCCCCSCCc1nc2ccccc2[nH]1
InChIInChI=1S/C19H30N2S/c1-2-3-4-5-6-7-8-11-15-22-16-14-19-20-17-12-9-10-13-18(17)21-19/h9-10,12-13H,2-8,11,14-16H2,1H3,(H,20,21)
InChIKeyOOKOBNXZXUDGIN-UHFFFAOYSA-N
MW318.53 g/mol
LogP5.98
Rot. Bonds12

About 2-(2-decylsulfanylethyl)-1H-benzimidazole

2-(2-decylsulfanylethyl)-1H-benzimidazole (PubChem CID 139610484) has the molecular formula C19H30N2S and a molecular weight of 318.53 g/mol. Its IUPAC name is 2-(2-decylsulfanylethyl)-1H-benzimidazole.

Molecular Properties

Compound Name2-(2-decylsulfanylethyl)-1H-benzimidazole
PubChem CID139610484
Molecular FormulaC19H30N2S
Molecular Weight318.53 g/mol
Exact Mass318.21
IUPAC Name2-(2-decylsulfanylethyl)-1H-benzimidazole
SMILESCCCCCCCCCCSCCc1nc2ccccc2[nH]1
InChIInChI=1S/C19H30N2S/c1-2-3-4-5-6-7-8-11-15-22-16-14-19-20-17-12-9-10-13-18(17)21-19/h9-10,12-13H,2-8,11,14-16H2,1H3,(H,20,21)
InChIKeyOOKOBNXZXUDGIN-UHFFFAOYSA-N
XLogP5.98
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.53
LogP ≤ 55.98
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

2-docosyl-1H-benzimidazole
CID 141189761
N-[2-(1H-benzimidazol-2-yl)ethyl]pentan-1-amine
CID 82336874
2-heptadecyl-1H-benzimidazole;sulfuric acid
CID 70491996
N-[3-(1H-benzimidazol-2-yl)propyl]butan-1-amine
CID 83961810
2-[3-[3-(1H-benzimidazol-2-yl)propyldisulfanyl]propyl]-1H-benzimidazole
CID 14761294
2-[7-(1H-benzimidazol-2-yl)heptyl]-1H-benzimidazole dichloride
CID 21205310
2-(pentoxymethyl)-1H-benzimidazole
CID 139950764
2-octadecylsulfanyl-1H-benzimidazole;hydrobromide
CID 54609164
2-pentylsulfanyl-1H-benzimidazole;hydrobromide
CID 171154912
2-[2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)ethylsulfanyl]ethylsulfanylmethyl]-1H-benzimidazole
CID 13163511
2-[5-(1H-benzimidazol-2-yl)pentylsulfanyl]-1H-benzimidazole
CID 20685286
6-(1H-benzimidazol-2-yl)-2-octyl-1H-benzimidazole
CID 54132901

Frequently Asked Questions

What is the IUPAC name of 2-(2-decylsulfanylethyl)-1H-benzimidazole?
The IUPAC name of 2-(2-decylsulfanylethyl)-1H-benzimidazole (CID 139610484) is 2-(2-decylsulfanylethyl)-1H-benzimidazole.
What is the SMILES notation for 2-(2-decylsulfanylethyl)-1H-benzimidazole?
The canonical SMILES for 2-(2-decylsulfanylethyl)-1H-benzimidazole is CCCCCCCCCCSCCc1nc2ccccc2[nH]1.
What is the InChIKey of 2-(2-decylsulfanylethyl)-1H-benzimidazole?
The InChIKey is OOKOBNXZXUDGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2S/c1-2-3-4-5-6-7-8-11-15-22-16-14-19-20-17-12-9-10-13-18(17)21-19/h9-10,12-13H,2-8,11,14-16H2,1H3,(H,20,21).
What are the key properties of 2-(2-decylsulfanylethyl)-1H-benzimidazole?
2-(2-decylsulfanylethyl)-1H-benzimidazole has a molecular weight of 318.53 g/mol, XLogP of 5.98, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-decylsulfanylethyl)-1H-benzimidazole is sourced from PubChem (CID 139610484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).