1-[(1-adamantylmethyldisulfanyl)methyl]adamantane

C22H34S2 — CID 101217599

IUPAC1-[(1-adamantylmethyldisulfanyl)methyl]adamantane
SMILESC1C2CC3CC1CC(CSSCC14CC5CC(CC(C5)C1)C4)(C2)C3
InChIInChI=1S/C22H34S2/c1-15-2-17-3-16(1)8-21(7-15,9-17)13-23-24-14-22-10-18-4-19(11-22)6-20(5-18)12-22/h15-20H,1-14H2
InChIKeyHHURNTQUQNNJLI-UHFFFAOYSA-N
MW362.65 g/mol
LogP6.80
Rot. Bonds5

About 1-[(1-adamantylmethyldisulfanyl)methyl]adamantane

1-[(1-adamantylmethyldisulfanyl)methyl]adamantane (PubChem CID 101217599) has the molecular formula C22H34S2 and a molecular weight of 362.65 g/mol. Its IUPAC name is 1-[(1-adamantylmethyldisulfanyl)methyl]adamantane.

Molecular Properties

Compound Name1-[(1-adamantylmethyldisulfanyl)methyl]adamantane
PubChem CID101217599
Molecular FormulaC22H34S2
Molecular Weight362.65 g/mol
Exact Mass362.21
IUPAC Name1-[(1-adamantylmethyldisulfanyl)methyl]adamantane
SMILESC1C2CC3CC1CC(CSSCC14CC5CC(CC(C5)C1)C4)(C2)C3
InChIInChI=1S/C22H34S2/c1-15-2-17-3-16(1)8-21(7-15,9-17)13-23-24-14-22-10-18-4-19(11-22)6-20(5-18)12-22/h15-20H,1-14H2
InChIKeyHHURNTQUQNNJLI-UHFFFAOYSA-N
XLogP6.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.65
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-adamantylmethyldisulfanyl)methyl]adamantane?
The IUPAC name of 1-[(1-adamantylmethyldisulfanyl)methyl]adamantane (CID 101217599) is 1-[(1-adamantylmethyldisulfanyl)methyl]adamantane.
What is the SMILES notation for 1-[(1-adamantylmethyldisulfanyl)methyl]adamantane?
The canonical SMILES for 1-[(1-adamantylmethyldisulfanyl)methyl]adamantane is C1C2CC3CC1CC(CSSCC14CC5CC(CC(C5)C1)C4)(C2)C3.
What is the InChIKey of 1-[(1-adamantylmethyldisulfanyl)methyl]adamantane?
The InChIKey is HHURNTQUQNNJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34S2/c1-15-2-17-3-16(1)8-21(7-15,9-17)13-23-24-14-22-10-18-4-19(11-22)6-20(5-18)12-22/h15-20H,1-14H2.
What are the key properties of 1-[(1-adamantylmethyldisulfanyl)methyl]adamantane?
1-[(1-adamantylmethyldisulfanyl)methyl]adamantane has a molecular weight of 362.65 g/mol, XLogP of 6.80, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-adamantylmethyldisulfanyl)methyl]adamantane is sourced from PubChem (CID 101217599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).