1-(2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)ethanone

C12H14N2OS — CID 4639110

IUPAC1-(2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)ethanone
SMILESCC(=O)N1CCN=C1SCc1ccccc1
InChIInChI=1S/C12H14N2OS/c1-10(15)14-8-7-13-12(14)16-9-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3
InChIKeyYQDUEZLTIQERIR-UHFFFAOYSA-N
MW234.32 g/mol
LogP2.14
Rot. Bonds2

About 1-(2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)ethanone

1-(2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)ethanone (PubChem CID 4639110) has the molecular formula C12H14N2OS and a molecular weight of 234.32 g/mol. Its IUPAC name is 1-(2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)ethanone
PubChem CID4639110
Molecular FormulaC12H14N2OS
Molecular Weight234.32 g/mol
Exact Mass234.08
IUPAC Name1-(2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)ethanone
SMILESCC(=O)N1CCN=C1SCc1ccccc1
InChIInChI=1S/C12H14N2OS/c1-10(15)14-8-7-13-12(14)16-9-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3
InChIKeyYQDUEZLTIQERIR-UHFFFAOYSA-N
XLogP2.14
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)ethanone?
The IUPAC name of 1-(2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)ethanone (CID 4639110) is 1-(2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)ethanone.
What is the SMILES notation for 1-(2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)ethanone?
The canonical SMILES for 1-(2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)ethanone is CC(=O)N1CCN=C1SCc1ccccc1.
What is the InChIKey of 1-(2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)ethanone?
The InChIKey is YQDUEZLTIQERIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS/c1-10(15)14-8-7-13-12(14)16-9-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3.
What are the key properties of 1-(2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)ethanone?
1-(2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)ethanone has a molecular weight of 234.32 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)ethanone is sourced from PubChem (CID 4639110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).