6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]-4,4-dimethyloxan-2-one

C23H24N2O2S — CID 10430633

IUPAC6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]-4,4-dimethyloxan-2-one
SMILESCC1(C)CC(=O)OC(CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)C1
InChIInChI=1S/C23H24N2O2S/c1-23(2)13-18(27-19(26)14-23)15-28-22-24-20(16-9-5-3-6-10-16)21(25-22)17-11-7-4-8-12-17/h3-12,18H,13-15H2,1-2H3,(H,24,25)
InChIKeyIPFXAKYNHZILNT-UHFFFAOYSA-N
MW392.52 g/mol
LogP5.57
Rot. Bonds5

About 6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]-4,4-dimethyloxan-2-one

6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]-4,4-dimethyloxan-2-one (PubChem CID 10430633) has the molecular formula C23H24N2O2S and a molecular weight of 392.52 g/mol. Its IUPAC name is 6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]-4,4-dimethyloxan-2-one.

Molecular Properties

Compound Name6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]-4,4-dimethyloxan-2-one
PubChem CID10430633
Molecular FormulaC23H24N2O2S
Molecular Weight392.52 g/mol
Exact Mass392.16
IUPAC Name6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]-4,4-dimethyloxan-2-one
SMILESCC1(C)CC(=O)OC(CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)C1
InChIInChI=1S/C23H24N2O2S/c1-23(2)13-18(27-19(26)14-23)15-28-22-24-20(16-9-5-3-6-10-16)21(25-22)17-11-7-4-8-12-17/h3-12,18H,13-15H2,1-2H3,(H,24,25)
InChIKeyIPFXAKYNHZILNT-UHFFFAOYSA-N
XLogP5.57
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.52
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]-4,4-dimethyloxan-2-one?
The IUPAC name of 6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]-4,4-dimethyloxan-2-one (CID 10430633) is 6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]-4,4-dimethyloxan-2-one.
What is the SMILES notation for 6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]-4,4-dimethyloxan-2-one?
The canonical SMILES for 6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]-4,4-dimethyloxan-2-one is CC1(C)CC(=O)OC(CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)C1.
What is the InChIKey of 6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]-4,4-dimethyloxan-2-one?
The InChIKey is IPFXAKYNHZILNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O2S/c1-23(2)13-18(27-19(26)14-23)15-28-22-24-20(16-9-5-3-6-10-16)21(25-22)17-11-7-4-8-12-17/h3-12,18H,13-15H2,1-2H3,(H,24,25).
What are the key properties of 6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]-4,4-dimethyloxan-2-one?
6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]-4,4-dimethyloxan-2-one has a molecular weight of 392.52 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]-4,4-dimethyloxan-2-one is sourced from PubChem (CID 10430633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).