1-(2-ethyl-3H-benzimidazol-5-yl)-2-ethylsulfanylethanone

C13H16N2OS — CID 82052672

IUPAC1-(2-ethyl-3H-benzimidazol-5-yl)-2-ethylsulfanylethanone
SMILESCCSCC(=O)c1ccc2nc(CC)[nH]c2c1
InChIInChI=1S/C13H16N2OS/c1-3-13-14-10-6-5-9(7-11(10)15-13)12(16)8-17-4-2/h5-7H,3-4,8H2,1-2H3,(H,14,15)
InChIKeyACOBBUCVYYZICQ-UHFFFAOYSA-N
MW248.35 g/mol
LogP3.06
Rot. Bonds5

About 1-(2-ethyl-3H-benzimidazol-5-yl)-2-ethylsulfanylethanone

1-(2-ethyl-3H-benzimidazol-5-yl)-2-ethylsulfanylethanone (PubChem CID 82052672) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 1-(2-ethyl-3H-benzimidazol-5-yl)-2-ethylsulfanylethanone.

Molecular Properties

Compound Name1-(2-ethyl-3H-benzimidazol-5-yl)-2-ethylsulfanylethanone
PubChem CID82052672
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name1-(2-ethyl-3H-benzimidazol-5-yl)-2-ethylsulfanylethanone
SMILESCCSCC(=O)c1ccc2nc(CC)[nH]c2c1
InChIInChI=1S/C13H16N2OS/c1-3-13-14-10-6-5-9(7-11(10)15-13)12(16)8-17-4-2/h5-7H,3-4,8H2,1-2H3,(H,14,15)
InChIKeyACOBBUCVYYZICQ-UHFFFAOYSA-N
XLogP3.06
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-3H-benzimidazol-5-yl)-2-ethylsulfanylethanone?
The IUPAC name of 1-(2-ethyl-3H-benzimidazol-5-yl)-2-ethylsulfanylethanone (CID 82052672) is 1-(2-ethyl-3H-benzimidazol-5-yl)-2-ethylsulfanylethanone.
What is the SMILES notation for 1-(2-ethyl-3H-benzimidazol-5-yl)-2-ethylsulfanylethanone?
The canonical SMILES for 1-(2-ethyl-3H-benzimidazol-5-yl)-2-ethylsulfanylethanone is CCSCC(=O)c1ccc2nc(CC)[nH]c2c1.
What is the InChIKey of 1-(2-ethyl-3H-benzimidazol-5-yl)-2-ethylsulfanylethanone?
The InChIKey is ACOBBUCVYYZICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-3-13-14-10-6-5-9(7-11(10)15-13)12(16)8-17-4-2/h5-7H,3-4,8H2,1-2H3,(H,14,15).
What are the key properties of 1-(2-ethyl-3H-benzimidazol-5-yl)-2-ethylsulfanylethanone?
1-(2-ethyl-3H-benzimidazol-5-yl)-2-ethylsulfanylethanone has a molecular weight of 248.35 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-3H-benzimidazol-5-yl)-2-ethylsulfanylethanone is sourced from PubChem (CID 82052672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).