tris(1-adamantyl)-ethyl-λ4-sulfane

C32H50S — CID 118629184

IUPACtris(1-adamantyl)-ethyl-λ4-sulfane
SMILESCCS(C12CC3CC(CC(C3)C1)C2)(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C32H50S/c1-2-33(30-12-21-3-22(13-30)5-23(4-21)14-30,31-15-24-6-25(16-31)8-26(7-24)17-31)32-18-27-9-28(19-32)11-29(10-27)20-32/h21-29H,2-20H2,1H3
InChIKeyZDZPEUCBKOWDBK-UHFFFAOYSA-N
MW466.82 g/mol
LogP8.72
Rot. Bonds4

About tris(1-adamantyl)-ethyl-λ4-sulfane

tris(1-adamantyl)-ethyl-λ4-sulfane (PubChem CID 118629184) has the molecular formula C32H50S and a molecular weight of 466.82 g/mol. Its IUPAC name is tris(1-adamantyl)-ethyl-λ4-sulfane.

Molecular Properties

Compound Nametris(1-adamantyl)-ethyl-λ4-sulfane
PubChem CID118629184
Molecular FormulaC32H50S
Molecular Weight466.82 g/mol
Exact Mass466.36
IUPAC Nametris(1-adamantyl)-ethyl-λ4-sulfane
SMILESCCS(C12CC3CC(CC(C3)C1)C2)(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C32H50S/c1-2-33(30-12-21-3-22(13-30)5-23(4-21)14-30,31-15-24-6-25(16-31)8-26(7-24)17-31)32-18-27-9-28(19-32)11-29(10-27)20-32/h21-29H,2-20H2,1H3
InChIKeyZDZPEUCBKOWDBK-UHFFFAOYSA-N
XLogP8.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.82
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of tris(1-adamantyl)-ethyl-λ4-sulfane?
The IUPAC name of tris(1-adamantyl)-ethyl-λ4-sulfane (CID 118629184) is tris(1-adamantyl)-ethyl-λ4-sulfane.
What is the SMILES notation for tris(1-adamantyl)-ethyl-λ4-sulfane?
The canonical SMILES for tris(1-adamantyl)-ethyl-λ4-sulfane is CCS(C12CC3CC(CC(C3)C1)C2)(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of tris(1-adamantyl)-ethyl-λ4-sulfane?
The InChIKey is ZDZPEUCBKOWDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50S/c1-2-33(30-12-21-3-22(13-30)5-23(4-21)14-30,31-15-24-6-25(16-31)8-26(7-24)17-31)32-18-27-9-28(19-32)11-29(10-27)20-32/h21-29H,2-20H2,1H3.
What are the key properties of tris(1-adamantyl)-ethyl-λ4-sulfane?
tris(1-adamantyl)-ethyl-λ4-sulfane has a molecular weight of 466.82 g/mol, XLogP of 8.72, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-adamantyl)-ethyl-λ4-sulfane is sourced from PubChem (CID 118629184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).