1-(1-adamantylsulfanylmethylsulfanyl)adamantane

C21H32S2 — CID 59872405

IUPAC1-(1-adamantylsulfanylmethylsulfanyl)adamantane
SMILESC(SC12CC3CC(CC(C3)C1)C2)SC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H32S2/c1-14-2-16-3-15(1)8-20(7-14,9-16)22-13-23-21-10-17-4-18(11-21)6-19(5-17)12-21/h14-19H,1-13H2
InChIKeyZFYTWXUCZSJTAB-UHFFFAOYSA-N
MW348.62 g/mol
LogP6.35
Rot. Bonds4

About 1-(1-adamantylsulfanylmethylsulfanyl)adamantane

1-(1-adamantylsulfanylmethylsulfanyl)adamantane (PubChem CID 59872405) has the molecular formula C21H32S2 and a molecular weight of 348.62 g/mol. Its IUPAC name is 1-(1-adamantylsulfanylmethylsulfanyl)adamantane.

Molecular Properties

Compound Name1-(1-adamantylsulfanylmethylsulfanyl)adamantane
PubChem CID59872405
Molecular FormulaC21H32S2
Molecular Weight348.62 g/mol
Exact Mass348.19
IUPAC Name1-(1-adamantylsulfanylmethylsulfanyl)adamantane
SMILESC(SC12CC3CC(CC(C3)C1)C2)SC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H32S2/c1-14-2-16-3-15(1)8-20(7-14,9-16)22-13-23-21-10-17-4-18(11-21)6-19(5-17)12-21/h14-19H,1-13H2
InChIKeyZFYTWXUCZSJTAB-UHFFFAOYSA-N
XLogP6.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.62
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Disulfide, bis(tricyclo(3.3.1.13,7)dec-1-yl)
CID 141935
Adamantylsulfide
CID 10913699
Trispiro[1,3,5-trithiane-2,2':4,2'':6,2'''-triadamantane]
CID 5232434
2,10-Bis-spiro(2-adamantiliden)-1,3,6,9,11,14-hexathiacyclohexadecane
CID 139058872
Sodium 1-adamantylsulfanylmethanethiolate
CID 20706910
Trimethyl-[3-(trimethyl-lambda4-sulfanyl)-1-adamantyl]-lambda4-sulfane
CID 71189066
1-(Methylsulfanylmethylsulfanyl)adamantane
CID 91472444
Tris(1-adamantyl)-ethyl-lambda4-sulfane
CID 118629184
CID 161610031
CID 161610031
1-[3,5-Bis(1-adamantylsulfanyl)cyclohexyl]sulfanyladamantane
CID 171722228
1-[2-(1-Adamantylsulfanyl)cyclohexyl]sulfanyladamantane
CID 171722303
1-[4-(1-Adamantylsulfanyl)cyclohexyl]sulfanyladamantane
CID 171722354

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantylsulfanylmethylsulfanyl)adamantane?
The IUPAC name of 1-(1-adamantylsulfanylmethylsulfanyl)adamantane (CID 59872405) is 1-(1-adamantylsulfanylmethylsulfanyl)adamantane.
What is the SMILES notation for 1-(1-adamantylsulfanylmethylsulfanyl)adamantane?
The canonical SMILES for 1-(1-adamantylsulfanylmethylsulfanyl)adamantane is C(SC12CC3CC(CC(C3)C1)C2)SC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantylsulfanylmethylsulfanyl)adamantane?
The InChIKey is ZFYTWXUCZSJTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32S2/c1-14-2-16-3-15(1)8-20(7-14,9-16)22-13-23-21-10-17-4-18(11-21)6-19(5-17)12-21/h14-19H,1-13H2.
What are the key properties of 1-(1-adamantylsulfanylmethylsulfanyl)adamantane?
1-(1-adamantylsulfanylmethylsulfanyl)adamantane has a molecular weight of 348.62 g/mol, XLogP of 6.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantylsulfanylmethylsulfanyl)adamantane is sourced from PubChem (CID 59872405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).