2-[(2-adamantylmethyldisulfanyl)methyl]adamantane

C22H34S2 — CID 118588342

IUPAC2-[(2-adamantylmethyldisulfanyl)methyl]adamantane
SMILESC1C2CC3CC1CC(C2)C3CSSCC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C22H34S2/c1-13-3-17-5-14(1)6-18(4-13)21(17)11-23-24-12-22-19-7-15-2-16(9-19)10-20(22)8-15/h13-22H,1-12H2
InChIKeyAVOULOKKYCXNBS-UHFFFAOYSA-N
MW362.65 g/mol
LogP6.51
Rot. Bonds5

About 2-[(2-adamantylmethyldisulfanyl)methyl]adamantane

2-[(2-adamantylmethyldisulfanyl)methyl]adamantane (PubChem CID 118588342) has the molecular formula C22H34S2 and a molecular weight of 362.65 g/mol. Its IUPAC name is 2-[(2-adamantylmethyldisulfanyl)methyl]adamantane.

Molecular Properties

Compound Name2-[(2-adamantylmethyldisulfanyl)methyl]adamantane
PubChem CID118588342
Molecular FormulaC22H34S2
Molecular Weight362.65 g/mol
Exact Mass362.21
IUPAC Name2-[(2-adamantylmethyldisulfanyl)methyl]adamantane
SMILESC1C2CC3CC1CC(C2)C3CSSCC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C22H34S2/c1-13-3-17-5-14(1)6-18(4-13)21(17)11-23-24-12-22-19-7-15-2-16(9-19)10-20(22)8-15/h13-22H,1-12H2
InChIKeyAVOULOKKYCXNBS-UHFFFAOYSA-N
XLogP6.51
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 ≤ 56.51
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 2-[(2-adamantylmethyldisulfanyl)methyl]adamantane?
The IUPAC name of 2-[(2-adamantylmethyldisulfanyl)methyl]adamantane (CID 118588342) is 2-[(2-adamantylmethyldisulfanyl)methyl]adamantane.
What is the SMILES notation for 2-[(2-adamantylmethyldisulfanyl)methyl]adamantane?
The canonical SMILES for 2-[(2-adamantylmethyldisulfanyl)methyl]adamantane is C1C2CC3CC1CC(C2)C3CSSCC1C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-[(2-adamantylmethyldisulfanyl)methyl]adamantane?
The InChIKey is AVOULOKKYCXNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34S2/c1-13-3-17-5-14(1)6-18(4-13)21(17)11-23-24-12-22-19-7-15-2-16(9-19)10-20(22)8-15/h13-22H,1-12H2.
What are the key properties of 2-[(2-adamantylmethyldisulfanyl)methyl]adamantane?
2-[(2-adamantylmethyldisulfanyl)methyl]adamantane has a molecular weight of 362.65 g/mol, XLogP of 6.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-adamantylmethyldisulfanyl)methyl]adamantane is sourced from PubChem (CID 118588342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).