1-[3-(1-adamantylsulfanyl)cyclohexyl]sulfanyladamantane

C26H40S2 — CID 171722586

IUPAC1-[3-(1-adamantylsulfanyl)cyclohexyl]sulfanyladamantane
SMILESC1CC(SC23CC4CC(CC(C4)C2)C3)CC(SC23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C26H40S2/c1-2-23(27-25-11-17-4-18(12-25)6-19(5-17)13-25)10-24(3-1)28-26-14-20-7-21(15-26)9-22(8-20)16-26/h17-24H,1-16H2
InChIKeyOFZPQPHCTOOLIM-UHFFFAOYSA-N
MW416.74 g/mol
LogP7.70
Rot. Bonds4

About 1-[3-(1-adamantylsulfanyl)cyclohexyl]sulfanyladamantane

1-[3-(1-adamantylsulfanyl)cyclohexyl]sulfanyladamantane (PubChem CID 171722586) has the molecular formula C26H40S2 and a molecular weight of 416.74 g/mol. Its IUPAC name is 1-[3-(1-adamantylsulfanyl)cyclohexyl]sulfanyladamantane.

Molecular Properties

Compound Name1-[3-(1-adamantylsulfanyl)cyclohexyl]sulfanyladamantane
PubChem CID171722586
Molecular FormulaC26H40S2
Molecular Weight416.74 g/mol
Exact Mass416.26
IUPAC Name1-[3-(1-adamantylsulfanyl)cyclohexyl]sulfanyladamantane
SMILESC1CC(SC23CC4CC(CC(C4)C2)C3)CC(SC23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C26H40S2/c1-2-23(27-25-11-17-4-18(12-25)6-19(5-17)13-25)10-24(3-1)28-26-14-20-7-21(15-26)9-22(8-20)16-26/h17-24H,1-16H2
InChIKeyOFZPQPHCTOOLIM-UHFFFAOYSA-N
XLogP7.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.74
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Adamantylsulfide
CID 10913699
2,10-Bis-spiro(2-adamantiliden)-1,3,6,9,11,14-hexathiacyclohexadecane
CID 139058872
1-(1-Adamantylsulfanylmethylsulfanyl)adamantane
CID 59872405
1-Adamantyl(dibutyl)sulfanium
CID 59999965
Trimethyl-[3-(trimethyl-lambda4-sulfanyl)-1-adamantyl]-lambda4-sulfane
CID 71189066
2-[[3-(2-Sulfanylethylsulfanyl)-1-adamantyl]sulfanyl]ethanethiol
CID 85869303
Tris(1-adamantyl)-ethyl-lambda4-sulfane
CID 118629184
5,13,21,29,34,39-Hexathiaheptacyclo[15.15.3.39,25.13,31.17,11.115,19.123,27]dotetracontane
CID 138752564
1,3-Bis(tert-butylsulfanyl)adamantane
CID 139318933
2-[2-[[3-[2-(2-Sulfanylethylsulfanyl)ethylsulfanyl]-1-adamantyl]sulfanyl]ethylsulfanyl]ethanethiol
CID 139970532
2-[2-[[3,5-Bis[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]-1-adamantyl]sulfanyl]ethylsulfanyl]ethanethiol
CID 139970557
2-[[3,5-Bis(2-sulfanylethylsulfanyl)-1-adamantyl]sulfanyl]ethanethiol
CID 139970558

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-adamantylsulfanyl)cyclohexyl]sulfanyladamantane?
The IUPAC name of 1-[3-(1-adamantylsulfanyl)cyclohexyl]sulfanyladamantane (CID 171722586) is 1-[3-(1-adamantylsulfanyl)cyclohexyl]sulfanyladamantane.
What is the SMILES notation for 1-[3-(1-adamantylsulfanyl)cyclohexyl]sulfanyladamantane?
The canonical SMILES for 1-[3-(1-adamantylsulfanyl)cyclohexyl]sulfanyladamantane is C1CC(SC23CC4CC(CC(C4)C2)C3)CC(SC23CC4CC(CC(C4)C2)C3)C1.
What is the InChIKey of 1-[3-(1-adamantylsulfanyl)cyclohexyl]sulfanyladamantane?
The InChIKey is OFZPQPHCTOOLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40S2/c1-2-23(27-25-11-17-4-18(12-25)6-19(5-17)13-25)10-24(3-1)28-26-14-20-7-21(15-26)9-22(8-20)16-26/h17-24H,1-16H2.
What are the key properties of 1-[3-(1-adamantylsulfanyl)cyclohexyl]sulfanyladamantane?
1-[3-(1-adamantylsulfanyl)cyclohexyl]sulfanyladamantane has a molecular weight of 416.74 g/mol, XLogP of 7.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-adamantylsulfanyl)cyclohexyl]sulfanyladamantane is sourced from PubChem (CID 171722586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).