2-[2-[[3,5-bis[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]-1-adamantyl]sulfanyl]ethylsulfanyl]ethanethiol

C22H40S9 — CID 139970557

IUPAC2-[2-[[3,5-bis[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]-1-adamantyl]sulfanyl]ethylsulfanyl]ethanethiol
SMILESSCCSCCSC12CC3CC(SCCSCCS)(C1)CC(SCCSCCS)(C3)C2
InChIInChI=1S/C22H40S9/c23-1-4-26-7-10-29-20-13-19-14-21(16-20,30-11-8-27-5-2-24)18-22(15-19,17-20)31-12-9-28-6-3-25/h19,23-25H,1-18H2
InChIKeyPPEIQEPHRNWGKX-UHFFFAOYSA-N
MW593.17 g/mol
LogP7.39
Rot. Bonds18

About 2-[2-[[3,5-bis[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]-1-adamantyl]sulfanyl]ethylsulfanyl]ethanethiol

2-[2-[[3,5-bis[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]-1-adamantyl]sulfanyl]ethylsulfanyl]ethanethiol (PubChem CID 139970557) has the molecular formula C22H40S9 and a molecular weight of 593.17 g/mol. Its IUPAC name is 2-[2-[[3,5-bis[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]-1-adamantyl]sulfanyl]ethylsulfanyl]ethanethiol.

Molecular Properties

Compound Name2-[2-[[3,5-bis[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]-1-adamantyl]sulfanyl]ethylsulfanyl]ethanethiol
PubChem CID139970557
Molecular FormulaC22H40S9
Molecular Weight593.17 g/mol
Exact Mass592.06
IUPAC Name2-[2-[[3,5-bis[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]-1-adamantyl]sulfanyl]ethylsulfanyl]ethanethiol
SMILESSCCSCCSC12CC3CC(SCCSCCS)(C1)CC(SCCSCCS)(C3)C2
InChIInChI=1S/C22H40S9/c23-1-4-26-7-10-29-20-13-19-14-21(16-20,30-11-8-27-5-2-24)18-22(15-19,17-20)31-12-9-28-6-3-25/h19,23-25H,1-18H2
InChIKeyPPEIQEPHRNWGKX-UHFFFAOYSA-N
XLogP7.39
TPSA0.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.17
LogP ≤ 57.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[2-[[3,5-bis[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]-1-adamantyl]sulfanyl]ethylsulfanyl]ethanethiol with MolForge

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Related Compounds

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
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-[[3,5-Bis(2-sulfanylethylsulfanyl)-1-adamantyl]sulfanyl]ethanethiol
CID 139970558
2-[[3,5-Dimethyl-7-(2-sulfanylethylsulfanyl)-1-adamantyl]sulfanyl]ethanethiol
CID 139982570
2-[[3,5,7-Tris(2-sulfanylethylsulfanyl)-1-adamantyl]sulfanyl]ethanethiol
CID 158025081
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 2-[2-[[3,5-bis[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]-1-adamantyl]sulfanyl]ethylsulfanyl]ethanethiol?
The IUPAC name of 2-[2-[[3,5-bis[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]-1-adamantyl]sulfanyl]ethylsulfanyl]ethanethiol (CID 139970557) is 2-[2-[[3,5-bis[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]-1-adamantyl]sulfanyl]ethylsulfanyl]ethanethiol.
What is the SMILES notation for 2-[2-[[3,5-bis[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]-1-adamantyl]sulfanyl]ethylsulfanyl]ethanethiol?
The canonical SMILES for 2-[2-[[3,5-bis[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]-1-adamantyl]sulfanyl]ethylsulfanyl]ethanethiol is SCCSCCSC12CC3CC(SCCSCCS)(C1)CC(SCCSCCS)(C3)C2.
What is the InChIKey of 2-[2-[[3,5-bis[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]-1-adamantyl]sulfanyl]ethylsulfanyl]ethanethiol?
The InChIKey is PPEIQEPHRNWGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40S9/c23-1-4-26-7-10-29-20-13-19-14-21(16-20,30-11-8-27-5-2-24)18-22(15-19,17-20)31-12-9-28-6-3-25/h19,23-25H,1-18H2.
What are the key properties of 2-[2-[[3,5-bis[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]-1-adamantyl]sulfanyl]ethylsulfanyl]ethanethiol?
2-[2-[[3,5-bis[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]-1-adamantyl]sulfanyl]ethylsulfanyl]ethanethiol has a molecular weight of 593.17 g/mol, XLogP of 7.39, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3,5-bis[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]-1-adamantyl]sulfanyl]ethylsulfanyl]ethanethiol is sourced from PubChem (CID 139970557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).