4,5-bis(1-adamantyl)trithiole 2-oxide

C22H30OS3 — CID 15352071

IUPAC4,5-bis(1-adamantyl)trithiole 2-oxide
SMILESO=S1SC(C23CC4CC(CC(C4)C2)C3)=C(C23CC4CC(CC(C4)C2)C3)S1
InChIInChI=1S/C22H30OS3/c23-26-24-19(21-7-13-1-14(8-21)3-15(2-13)9-21)20(25-26)22-10-16-4-17(11-22)6-18(5-16)12-22/h13-18H,1-12H2
InChIKeyXZDXYMVZPOFOGP-UHFFFAOYSA-N
MW406.68 g/mol
LogP6.69
Rot. Bonds2

About 4,5-bis(1-adamantyl)trithiole 2-oxide

4,5-bis(1-adamantyl)trithiole 2-oxide (PubChem CID 15352071) has the molecular formula C22H30OS3 and a molecular weight of 406.68 g/mol. Its IUPAC name is 4,5-bis(1-adamantyl)trithiole 2-oxide.

Molecular Properties

Compound Name4,5-bis(1-adamantyl)trithiole 2-oxide
PubChem CID15352071
Molecular FormulaC22H30OS3
Molecular Weight406.68 g/mol
Exact Mass406.15
IUPAC Name4,5-bis(1-adamantyl)trithiole 2-oxide
SMILESO=S1SC(C23CC4CC(CC(C4)C2)C3)=C(C23CC4CC(CC(C4)C2)C3)S1
InChIInChI=1S/C22H30OS3/c23-26-24-19(21-7-13-1-14(8-21)3-15(2-13)9-21)20(25-26)22-10-16-4-17(11-22)6-18(5-16)12-22/h13-18H,1-12H2
InChIKeyXZDXYMVZPOFOGP-UHFFFAOYSA-N
XLogP6.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.68
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

4,5-Diadamantyl-1,3-dithiol-2-thione
CID 15352070
2-(1-Adamantylmethyl)tricyclo[3.3.1.13,7]dec-1-ene
CID 91134882
5-(1-Adamantyl)dithiole-3-thione
CID 11196456
(Z)-1,2-bis(1-adamantyl)ethenethiol
CID 101759479
1-[(E)-2-(1-adamantyl)-1-[[(Z)-1,2-bis(1-adamantyl)ethenyl]disulfanyl]ethenyl]adamantane
CID 101759480

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(1-adamantyl)trithiole 2-oxide?
The IUPAC name of 4,5-bis(1-adamantyl)trithiole 2-oxide (CID 15352071) is 4,5-bis(1-adamantyl)trithiole 2-oxide.
What is the SMILES notation for 4,5-bis(1-adamantyl)trithiole 2-oxide?
The canonical SMILES for 4,5-bis(1-adamantyl)trithiole 2-oxide is O=S1SC(C23CC4CC(CC(C4)C2)C3)=C(C23CC4CC(CC(C4)C2)C3)S1.
What is the InChIKey of 4,5-bis(1-adamantyl)trithiole 2-oxide?
The InChIKey is XZDXYMVZPOFOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30OS3/c23-26-24-19(21-7-13-1-14(8-21)3-15(2-13)9-21)20(25-26)22-10-16-4-17(11-22)6-18(5-16)12-22/h13-18H,1-12H2.
What are the key properties of 4,5-bis(1-adamantyl)trithiole 2-oxide?
4,5-bis(1-adamantyl)trithiole 2-oxide has a molecular weight of 406.68 g/mol, XLogP of 6.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(1-adamantyl)trithiole 2-oxide is sourced from PubChem (CID 15352071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).