1-(1-adamantyl)-2-(1-phenylimidazol-2-yl)sulfanylethanone

C21H24N2OS — CID 34848843

IUPAC1-(1-adamantyl)-2-(1-phenylimidazol-2-yl)sulfanylethanone
SMILESO=C(CSc1nccn1-c1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H24N2OS/c24-19(21-11-15-8-16(12-21)10-17(9-15)13-21)14-25-20-22-6-7-23(20)18-4-2-1-3-5-18/h1-7,15-17H,8-14H2
InChIKeyDSZLNNWIPGIGNB-UHFFFAOYSA-N
MW352.50 g/mol
LogP4.75
Rot. Bonds5

About 1-(1-adamantyl)-2-(1-phenylimidazol-2-yl)sulfanylethanone

1-(1-adamantyl)-2-(1-phenylimidazol-2-yl)sulfanylethanone (PubChem CID 34848843) has the molecular formula C21H24N2OS and a molecular weight of 352.50 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-(1-phenylimidazol-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(1-adamantyl)-2-(1-phenylimidazol-2-yl)sulfanylethanone
PubChem CID34848843
Molecular FormulaC21H24N2OS
Molecular Weight352.50 g/mol
Exact Mass352.16
IUPAC Name1-(1-adamantyl)-2-(1-phenylimidazol-2-yl)sulfanylethanone
SMILESO=C(CSc1nccn1-c1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H24N2OS/c24-19(21-11-15-8-16(12-21)10-17(9-15)13-21)14-25-20-22-6-7-23(20)18-4-2-1-3-5-18/h1-7,15-17H,8-14H2
InChIKeyDSZLNNWIPGIGNB-UHFFFAOYSA-N
XLogP4.75
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-(1-phenylimidazol-2-yl)sulfanylethanone?
The IUPAC name of 1-(1-adamantyl)-2-(1-phenylimidazol-2-yl)sulfanylethanone (CID 34848843) is 1-(1-adamantyl)-2-(1-phenylimidazol-2-yl)sulfanylethanone.
What is the SMILES notation for 1-(1-adamantyl)-2-(1-phenylimidazol-2-yl)sulfanylethanone?
The canonical SMILES for 1-(1-adamantyl)-2-(1-phenylimidazol-2-yl)sulfanylethanone is O=C(CSc1nccn1-c1ccccc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-2-(1-phenylimidazol-2-yl)sulfanylethanone?
The InChIKey is DSZLNNWIPGIGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2OS/c24-19(21-11-15-8-16(12-21)10-17(9-15)13-21)14-25-20-22-6-7-23(20)18-4-2-1-3-5-18/h1-7,15-17H,8-14H2.
What are the key properties of 1-(1-adamantyl)-2-(1-phenylimidazol-2-yl)sulfanylethanone?
1-(1-adamantyl)-2-(1-phenylimidazol-2-yl)sulfanylethanone has a molecular weight of 352.50 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-(1-phenylimidazol-2-yl)sulfanylethanone is sourced from PubChem (CID 34848843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).