2-[[3,5,7-tris(2-sulfanylethylsulfanyl)-1-adamantyl]sulfanyl]ethanethiol

C18H32S8 — CID 158025081

IUPAC2-[[3,5,7-tris(2-sulfanylethylsulfanyl)-1-adamantyl]sulfanyl]ethanethiol
SMILESSCCSC12CC3(SCCS)CC(SCCS)(C1)CC(SCCS)(C2)C3
InChIInChI=1S/C18H32S8/c19-1-5-23-15-9-16(24-6-2-20)12-17(10-15,25-7-3-21)14-18(11-15,13-16)26-8-4-22/h19-22H,1-14H2
InChIKeyFGMYLJHGUILFET-UHFFFAOYSA-N
MW504.99 g/mol
LogP5.97
Rot. Bonds12

About 2-[[3,5,7-tris(2-sulfanylethylsulfanyl)-1-adamantyl]sulfanyl]ethanethiol

2-[[3,5,7-tris(2-sulfanylethylsulfanyl)-1-adamantyl]sulfanyl]ethanethiol (PubChem CID 158025081) has the molecular formula C18H32S8 and a molecular weight of 504.99 g/mol. Its IUPAC name is 2-[[3,5,7-tris(2-sulfanylethylsulfanyl)-1-adamantyl]sulfanyl]ethanethiol.

Molecular Properties

Compound Name2-[[3,5,7-tris(2-sulfanylethylsulfanyl)-1-adamantyl]sulfanyl]ethanethiol
PubChem CID158025081
Molecular FormulaC18H32S8
Molecular Weight504.99 g/mol
Exact Mass504.03
IUPAC Name2-[[3,5,7-tris(2-sulfanylethylsulfanyl)-1-adamantyl]sulfanyl]ethanethiol
SMILESSCCSC12CC3(SCCS)CC(SCCS)(C1)CC(SCCS)(C2)C3
InChIInChI=1S/C18H32S8/c19-1-5-23-15-9-16(24-6-2-20)12-17(10-15,25-7-3-21)14-18(11-15,13-16)26-8-4-22/h19-22H,1-14H2
InChIKeyFGMYLJHGUILFET-UHFFFAOYSA-N
XLogP5.97
TPSA0.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.99
LogP ≤ 55.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[3,5,7-tris(2-sulfanylethylsulfanyl)-1-adamantyl]sulfanyl]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-[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
2-[[3,5-Dimethyl-7-(2-sulfanylethylsulfanyl)-1-adamantyl]sulfanyl]ethanethiol
CID 139982570
1-[3,5-Bis(1-adamantylsulfanyl)cyclohexyl]sulfanyladamantane
CID 171722228
1-[3-(1-Adamantylsulfanyl)cyclohexyl]sulfanyladamantane
CID 171722586
1-[2-(1-Adamantylsulfanyl)ethylsulfanyl]adamantane
CID 172738177

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5,7-tris(2-sulfanylethylsulfanyl)-1-adamantyl]sulfanyl]ethanethiol?
The IUPAC name of 2-[[3,5,7-tris(2-sulfanylethylsulfanyl)-1-adamantyl]sulfanyl]ethanethiol (CID 158025081) is 2-[[3,5,7-tris(2-sulfanylethylsulfanyl)-1-adamantyl]sulfanyl]ethanethiol.
What is the SMILES notation for 2-[[3,5,7-tris(2-sulfanylethylsulfanyl)-1-adamantyl]sulfanyl]ethanethiol?
The canonical SMILES for 2-[[3,5,7-tris(2-sulfanylethylsulfanyl)-1-adamantyl]sulfanyl]ethanethiol is SCCSC12CC3(SCCS)CC(SCCS)(C1)CC(SCCS)(C2)C3.
What is the InChIKey of 2-[[3,5,7-tris(2-sulfanylethylsulfanyl)-1-adamantyl]sulfanyl]ethanethiol?
The InChIKey is FGMYLJHGUILFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32S8/c19-1-5-23-15-9-16(24-6-2-20)12-17(10-15,25-7-3-21)14-18(11-15,13-16)26-8-4-22/h19-22H,1-14H2.
What are the key properties of 2-[[3,5,7-tris(2-sulfanylethylsulfanyl)-1-adamantyl]sulfanyl]ethanethiol?
2-[[3,5,7-tris(2-sulfanylethylsulfanyl)-1-adamantyl]sulfanyl]ethanethiol has a molecular weight of 504.99 g/mol, XLogP of 5.97, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5,7-tris(2-sulfanylethylsulfanyl)-1-adamantyl]sulfanyl]ethanethiol is sourced from PubChem (CID 158025081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).