1-butyl-2-tert-butyl-5-(tert-butylsulfanylmethyl)benzimidazole;methoxyethane

C23H40N2OS — CID 143224314

IUPAC1-butyl-2-tert-butyl-5-(tert-butylsulfanylmethyl)benzimidazole;methoxyethane
SMILESCCCCn1c(C(C)(C)C)nc2cc(CSC(C)(C)C)ccc21.CCOC
InChIInChI=1S/C20H32N2S.C3H8O/c1-8-9-12-22-17-11-10-15(14-23-20(5,6)7)13-16(17)21-18(22)19(2,3)4;1-3-4-2/h10-11,13H,8-9,12,14H2,1-7H3;3H2,1-2H3
InChIKeyCEXRLZXLKKTKHH-UHFFFAOYSA-N
MW392.65 g/mol
LogP6.82
Rot. Bonds6

About 1-butyl-2-tert-butyl-5-(tert-butylsulfanylmethyl)benzimidazole;methoxyethane

1-butyl-2-tert-butyl-5-(tert-butylsulfanylmethyl)benzimidazole;methoxyethane (PubChem CID 143224314) has the molecular formula C23H40N2OS and a molecular weight of 392.65 g/mol. Its IUPAC name is 1-butyl-2-tert-butyl-5-(tert-butylsulfanylmethyl)benzimidazole;methoxyethane.

Molecular Properties

Compound Name1-butyl-2-tert-butyl-5-(tert-butylsulfanylmethyl)benzimidazole;methoxyethane
PubChem CID143224314
Molecular FormulaC23H40N2OS
Molecular Weight392.65 g/mol
Exact Mass392.29
IUPAC Name1-butyl-2-tert-butyl-5-(tert-butylsulfanylmethyl)benzimidazole;methoxyethane
SMILESCCCCn1c(C(C)(C)C)nc2cc(CSC(C)(C)C)ccc21.CCOC
InChIInChI=1S/C20H32N2S.C3H8O/c1-8-9-12-22-17-11-10-15(14-23-20(5,6)7)13-16(17)21-18(22)19(2,3)4;1-3-4-2/h10-11,13H,8-9,12,14H2,1-7H3;3H2,1-2H3
InChIKeyCEXRLZXLKKTKHH-UHFFFAOYSA-N
XLogP6.82
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.65
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-tert-butyl-5-(tert-butylsulfanylmethyl)benzimidazole;methoxyethane?
The IUPAC name of 1-butyl-2-tert-butyl-5-(tert-butylsulfanylmethyl)benzimidazole;methoxyethane (CID 143224314) is 1-butyl-2-tert-butyl-5-(tert-butylsulfanylmethyl)benzimidazole;methoxyethane.
What is the SMILES notation for 1-butyl-2-tert-butyl-5-(tert-butylsulfanylmethyl)benzimidazole;methoxyethane?
The canonical SMILES for 1-butyl-2-tert-butyl-5-(tert-butylsulfanylmethyl)benzimidazole;methoxyethane is CCCCn1c(C(C)(C)C)nc2cc(CSC(C)(C)C)ccc21.CCOC.
What is the InChIKey of 1-butyl-2-tert-butyl-5-(tert-butylsulfanylmethyl)benzimidazole;methoxyethane?
The InChIKey is CEXRLZXLKKTKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2S.C3H8O/c1-8-9-12-22-17-11-10-15(14-23-20(5,6)7)13-16(17)21-18(22)19(2,3)4;1-3-4-2/h10-11,13H,8-9,12,14H2,1-7H3;3H2,1-2H3.
What are the key properties of 1-butyl-2-tert-butyl-5-(tert-butylsulfanylmethyl)benzimidazole;methoxyethane?
1-butyl-2-tert-butyl-5-(tert-butylsulfanylmethyl)benzimidazole;methoxyethane has a molecular weight of 392.65 g/mol, XLogP of 6.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-tert-butyl-5-(tert-butylsulfanylmethyl)benzimidazole;methoxyethane is sourced from PubChem (CID 143224314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).