hexakis(1-adamantyl)-λ6-sulfane

C60H90S — CID 175326433

IUPAChexakis(1-adamantyl)-λ6-sulfane
SMILESC1C2CC3CC1CC(S(C14CC5CC(CC(C5)C1)C4)(C14CC5CC(CC(C5)C1)C4)(C14CC5CC(CC(C5)C1)C4)(C14CC5CC(CC(C5)C1)C4)C14CC5CC(CC(C5)C1)C4)(C2)C3
InChIInChI=1S/C60H90S/c1-37-2-39-3-38(1)20-55(19-37,21-39)61(56-22-40-4-41(23-56)6-42(5-40)24-56,57-25-43-7-44(26-57)9-45(8-43)27-57,58-28-46-10-47(29-58)12-48(11-46)30-58,59-31-49-13-50(32-59)15-51(14-49)33-59)60-34-52-16-53(35-60)18-54(17-52)36-60/h37-54H,1-36H2
InChIKeyLGZVJCLPCMVRGE-UHFFFAOYSA-N
MW843.45 g/mol
LogP15.68
Rot. Bonds6

About hexakis(1-adamantyl)-λ6-sulfane

hexakis(1-adamantyl)-λ6-sulfane (PubChem CID 175326433) has the molecular formula C60H90S and a molecular weight of 843.45 g/mol. Its IUPAC name is hexakis(1-adamantyl)-λ6-sulfane.

Molecular Properties

Compound Namehexakis(1-adamantyl)-λ6-sulfane
PubChem CID175326433
Molecular FormulaC60H90S
Molecular Weight843.45 g/mol
Exact Mass842.68
IUPAC Namehexakis(1-adamantyl)-λ6-sulfane
SMILESC1C2CC3CC1CC(S(C14CC5CC(CC(C5)C1)C4)(C14CC5CC(CC(C5)C1)C4)(C14CC5CC(CC(C5)C1)C4)(C14CC5CC(CC(C5)C1)C4)C14CC5CC(CC(C5)C1)C4)(C2)C3
InChIInChI=1S/C60H90S/c1-37-2-39-3-38(1)20-55(19-37,21-39)61(56-22-40-4-41(23-56)6-42(5-40)24-56,57-25-43-7-44(26-57)9-45(8-43)27-57,58-28-46-10-47(29-58)12-48(11-46)30-58,59-31-49-13-50(32-59)15-51(14-49)33-59)60-34-52-16-53(35-60)18-54(17-52)36-60/h37-54H,1-36H2
InChIKeyLGZVJCLPCMVRGE-UHFFFAOYSA-N
XLogP15.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.45
LogP ≤ 515.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of hexakis(1-adamantyl)-λ6-sulfane?
The IUPAC name of hexakis(1-adamantyl)-λ6-sulfane (CID 175326433) is hexakis(1-adamantyl)-λ6-sulfane.
What is the SMILES notation for hexakis(1-adamantyl)-λ6-sulfane?
The canonical SMILES for hexakis(1-adamantyl)-λ6-sulfane is C1C2CC3CC1CC(S(C14CC5CC(CC(C5)C1)C4)(C14CC5CC(CC(C5)C1)C4)(C14CC5CC(CC(C5)C1)C4)(C14CC5CC(CC(C5)C1)C4)C14CC5CC(CC(C5)C1)C4)(C2)C3.
What is the InChIKey of hexakis(1-adamantyl)-λ6-sulfane?
The InChIKey is LGZVJCLPCMVRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H90S/c1-37-2-39-3-38(1)20-55(19-37,21-39)61(56-22-40-4-41(23-56)6-42(5-40)24-56,57-25-43-7-44(26-57)9-45(8-43)27-57,58-28-46-10-47(29-58)12-48(11-46)30-58,59-31-49-13-50(32-59)15-51(14-49)33-59)60-34-52-16-53(35-60)18-54(17-52)36-60/h37-54H,1-36H2.
What are the key properties of hexakis(1-adamantyl)-λ6-sulfane?
hexakis(1-adamantyl)-λ6-sulfane has a molecular weight of 843.45 g/mol, XLogP of 15.68, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(1-adamantyl)-λ6-sulfane is sourced from PubChem (CID 175326433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).