1-[2-[(3-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone

C12H13ClN2OS — CID 3467552

IUPAC1-[2-[(3-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone
SMILESCC(=O)N1CCN=C1SCc1cccc(Cl)c1
InChIInChI=1S/C12H13ClN2OS/c1-9(16)15-6-5-14-12(15)17-8-10-3-2-4-11(13)7-10/h2-4,7H,5-6,8H2,1H3
InChIKeyKKFXQNANRDHAHK-UHFFFAOYSA-N
MW268.77 g/mol
LogP2.79
Rot. Bonds2

About 1-[2-[(3-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone

1-[2-[(3-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone (PubChem CID 3467552) has the molecular formula C12H13ClN2OS and a molecular weight of 268.77 g/mol. Its IUPAC name is 1-[2-[(3-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-[(3-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone
PubChem CID3467552
Molecular FormulaC12H13ClN2OS
Molecular Weight268.77 g/mol
Exact Mass268.04
IUPAC Name1-[2-[(3-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone
SMILESCC(=O)N1CCN=C1SCc1cccc(Cl)c1
InChIInChI=1S/C12H13ClN2OS/c1-9(16)15-6-5-14-12(15)17-8-10-3-2-4-11(13)7-10/h2-4,7H,5-6,8H2,1H3
InChIKeyKKFXQNANRDHAHK-UHFFFAOYSA-N
XLogP2.79
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.77
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone?
The IUPAC name of 1-[2-[(3-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone (CID 3467552) is 1-[2-[(3-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone.
What is the SMILES notation for 1-[2-[(3-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone?
The canonical SMILES for 1-[2-[(3-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone is CC(=O)N1CCN=C1SCc1cccc(Cl)c1.
What is the InChIKey of 1-[2-[(3-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone?
The InChIKey is KKFXQNANRDHAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2OS/c1-9(16)15-6-5-14-12(15)17-8-10-3-2-4-11(13)7-10/h2-4,7H,5-6,8H2,1H3.
What are the key properties of 1-[2-[(3-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone?
1-[2-[(3-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone has a molecular weight of 268.77 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone is sourced from PubChem (CID 3467552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).