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

C18H32S6 — CID 139970532

IUPAC2-[2-[[3-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]-1-adamantyl]sulfanyl]ethylsulfanyl]ethanethiol
SMILESSCCSCCSC12CC3CC(C1)CC(SCCSCCS)(C3)C2
InChIInChI=1S/C18H32S6/c19-1-3-21-5-7-23-17-10-15-9-16(11-17)13-18(12-15,14-17)24-8-6-22-4-2-20/h15-16,19-20H,1-14H2
InChIKeySPKSZSCZEQSWLT-UHFFFAOYSA-N
MW440.86 g/mol
LogP5.87
Rot. Bonds12

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

2-[2-[[3-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]-1-adamantyl]sulfanyl]ethylsulfanyl]ethanethiol (PubChem CID 139970532) has the molecular formula C18H32S6 and a molecular weight of 440.86 g/mol. Its IUPAC name is 2-[2-[[3-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]-1-adamantyl]sulfanyl]ethylsulfanyl]ethanethiol.

Molecular Properties

Compound Name2-[2-[[3-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]-1-adamantyl]sulfanyl]ethylsulfanyl]ethanethiol
PubChem CID139970532
Molecular FormulaC18H32S6
Molecular Weight440.86 g/mol
Exact Mass440.08
IUPAC Name2-[2-[[3-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]-1-adamantyl]sulfanyl]ethylsulfanyl]ethanethiol
SMILESSCCSCCSC12CC3CC(C1)CC(SCCSCCS)(C3)C2
InChIInChI=1S/C18H32S6/c19-1-3-21-5-7-23-17-10-15-9-16(11-17)13-18(12-15,14-17)24-8-6-22-4-2-20/h15-16,19-20H,1-14H2
InChIKeySPKSZSCZEQSWLT-UHFFFAOYSA-N
XLogP5.87
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.86
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-[[3-[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-[[3-(2-Sulfanylethyldisulfanyl)-1-adamantyl]disulfanyl]ethanethiol
CID 139970538
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
2-[[3,5,7-Tris(2-sulfanylethylsulfanyl)-1-adamantyl]sulfanyl]ethanethiol
CID 158025081
2-[3-(5-Butan-2-yl-2-methylcyclohexyl)sulfanyl-4-methylcyclohexyl]propane-1-thiol;2-methyl-5-[1-[2-(4-methyl-3-sulfanylcyclohexyl)propylsulfanyl]propan-2-yl]cyclohexane-1-thiol
CID 159843471
1-[3,5-Bis(1-adamantylsulfanyl)cyclohexyl]sulfanyladamantane
CID 171722228

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]-1-adamantyl]sulfanyl]ethylsulfanyl]ethanethiol?
The IUPAC name of 2-[2-[[3-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]-1-adamantyl]sulfanyl]ethylsulfanyl]ethanethiol (CID 139970532) is 2-[2-[[3-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]-1-adamantyl]sulfanyl]ethylsulfanyl]ethanethiol.
What is the SMILES notation for 2-[2-[[3-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]-1-adamantyl]sulfanyl]ethylsulfanyl]ethanethiol?
The canonical SMILES for 2-[2-[[3-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]-1-adamantyl]sulfanyl]ethylsulfanyl]ethanethiol is SCCSCCSC12CC3CC(C1)CC(SCCSCCS)(C3)C2.
What is the InChIKey of 2-[2-[[3-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]-1-adamantyl]sulfanyl]ethylsulfanyl]ethanethiol?
The InChIKey is SPKSZSCZEQSWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32S6/c19-1-3-21-5-7-23-17-10-15-9-16(11-17)13-18(12-15,14-17)24-8-6-22-4-2-20/h15-16,19-20H,1-14H2.
What are the key properties of 2-[2-[[3-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]-1-adamantyl]sulfanyl]ethylsulfanyl]ethanethiol?
2-[2-[[3-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]-1-adamantyl]sulfanyl]ethylsulfanyl]ethanethiol has a molecular weight of 440.86 g/mol, XLogP of 5.87, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]-1-adamantyl]sulfanyl]ethylsulfanyl]ethanethiol is sourced from PubChem (CID 139970532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).