1-[2-(1-adamantyl)-2-phenylsulfanylethyl]imidazole

C21H26N2S — CID 21424033

IUPAC1-[2-(1-adamantyl)-2-phenylsulfanylethyl]imidazole
SMILESc1ccc(SC(Cn2ccnc2)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C21H26N2S/c1-2-4-19(5-3-1)24-20(14-23-7-6-22-15-23)21-11-16-8-17(12-21)10-18(9-16)13-21/h1-7,15-18,20H,8-14H2
InChIKeyVRPGFBWHXGMMPF-UHFFFAOYSA-N
MW338.52 g/mol
LogP5.26
Rot. Bonds5

About 1-[2-(1-adamantyl)-2-phenylsulfanylethyl]imidazole

1-[2-(1-adamantyl)-2-phenylsulfanylethyl]imidazole (PubChem CID 21424033) has the molecular formula C21H26N2S and a molecular weight of 338.52 g/mol. Its IUPAC name is 1-[2-(1-adamantyl)-2-phenylsulfanylethyl]imidazole.

Molecular Properties

Compound Name1-[2-(1-adamantyl)-2-phenylsulfanylethyl]imidazole
PubChem CID21424033
Molecular FormulaC21H26N2S
Molecular Weight338.52 g/mol
Exact Mass338.18
IUPAC Name1-[2-(1-adamantyl)-2-phenylsulfanylethyl]imidazole
SMILESc1ccc(SC(Cn2ccnc2)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C21H26N2S/c1-2-4-19(5-3-1)24-20(14-23-7-6-22-15-23)21-11-16-8-17(12-21)10-18(9-16)13-21/h1-7,15-18,20H,8-14H2
InChIKeyVRPGFBWHXGMMPF-UHFFFAOYSA-N
XLogP5.26
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.52
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-adamantyl)-2-phenylsulfanylethyl]imidazole?
The IUPAC name of 1-[2-(1-adamantyl)-2-phenylsulfanylethyl]imidazole (CID 21424033) is 1-[2-(1-adamantyl)-2-phenylsulfanylethyl]imidazole.
What is the SMILES notation for 1-[2-(1-adamantyl)-2-phenylsulfanylethyl]imidazole?
The canonical SMILES for 1-[2-(1-adamantyl)-2-phenylsulfanylethyl]imidazole is c1ccc(SC(Cn2ccnc2)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 1-[2-(1-adamantyl)-2-phenylsulfanylethyl]imidazole?
The InChIKey is VRPGFBWHXGMMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2S/c1-2-4-19(5-3-1)24-20(14-23-7-6-22-15-23)21-11-16-8-17(12-21)10-18(9-16)13-21/h1-7,15-18,20H,8-14H2.
What are the key properties of 1-[2-(1-adamantyl)-2-phenylsulfanylethyl]imidazole?
1-[2-(1-adamantyl)-2-phenylsulfanylethyl]imidazole has a molecular weight of 338.52 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-adamantyl)-2-phenylsulfanylethyl]imidazole is sourced from PubChem (CID 21424033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).