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

C7H12N2OS — CID 4139636

IUPAC1-(2-ethylsulfanyl-4,5-dihydroimidazol-1-yl)ethanone
SMILESCCSC1=NCCN1C(C)=O
InChIInChI=1S/C7H12N2OS/c1-3-11-7-8-4-5-9(7)6(2)10/h3-5H2,1-2H3
InChIKeyJECXKZJEVHOYCM-UHFFFAOYSA-N
MW172.25 g/mol
LogP0.96
Rot. Bonds1

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

1-(2-ethylsulfanyl-4,5-dihydroimidazol-1-yl)ethanone (PubChem CID 4139636) has the molecular formula C7H12N2OS and a molecular weight of 172.25 g/mol. Its IUPAC name is 1-(2-ethylsulfanyl-4,5-dihydroimidazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(2-ethylsulfanyl-4,5-dihydroimidazol-1-yl)ethanone
PubChem CID4139636
Molecular FormulaC7H12N2OS
Molecular Weight172.25 g/mol
Exact Mass172.07
IUPAC Name1-(2-ethylsulfanyl-4,5-dihydroimidazol-1-yl)ethanone
SMILESCCSC1=NCCN1C(C)=O
InChIInChI=1S/C7H12N2OS/c1-3-11-7-8-4-5-9(7)6(2)10/h3-5H2,1-2H3
InChIKeyJECXKZJEVHOYCM-UHFFFAOYSA-N
XLogP0.96
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylsulfanyl-4,5-dihydroimidazol-1-yl)ethanone?
The IUPAC name of 1-(2-ethylsulfanyl-4,5-dihydroimidazol-1-yl)ethanone (CID 4139636) is 1-(2-ethylsulfanyl-4,5-dihydroimidazol-1-yl)ethanone.
What is the SMILES notation for 1-(2-ethylsulfanyl-4,5-dihydroimidazol-1-yl)ethanone?
The canonical SMILES for 1-(2-ethylsulfanyl-4,5-dihydroimidazol-1-yl)ethanone is CCSC1=NCCN1C(C)=O.
What is the InChIKey of 1-(2-ethylsulfanyl-4,5-dihydroimidazol-1-yl)ethanone?
The InChIKey is JECXKZJEVHOYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2OS/c1-3-11-7-8-4-5-9(7)6(2)10/h3-5H2,1-2H3.
What are the key properties of 1-(2-ethylsulfanyl-4,5-dihydroimidazol-1-yl)ethanone?
1-(2-ethylsulfanyl-4,5-dihydroimidazol-1-yl)ethanone has a molecular weight of 172.25 g/mol, XLogP of 0.96, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylsulfanyl-4,5-dihydroimidazol-1-yl)ethanone is sourced from PubChem (CID 4139636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).