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

C16H28S6 — CID 139970558

IUPAC2-[[3,5-bis(2-sulfanylethylsulfanyl)-1-adamantyl]sulfanyl]ethanethiol
SMILESSCCSC12CC3CC(SCCS)(C1)CC(SCCS)(C3)C2
InChIInChI=1S/C16H28S6/c17-1-4-20-14-7-13-8-15(10-14,21-5-2-18)12-16(9-13,11-14)22-6-3-19/h13,17-19H,1-12H2
InChIKeyRINZXURIQNORHK-UHFFFAOYSA-N
MW412.80 g/mol
LogP5.19
Rot. Bonds9

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

2-[[3,5-bis(2-sulfanylethylsulfanyl)-1-adamantyl]sulfanyl]ethanethiol (PubChem CID 139970558) has the molecular formula C16H28S6 and a molecular weight of 412.80 g/mol. Its IUPAC name is 2-[[3,5-bis(2-sulfanylethylsulfanyl)-1-adamantyl]sulfanyl]ethanethiol.

Molecular Properties

Compound Name2-[[3,5-bis(2-sulfanylethylsulfanyl)-1-adamantyl]sulfanyl]ethanethiol
PubChem CID139970558
Molecular FormulaC16H28S6
Molecular Weight412.80 g/mol
Exact Mass412.05
IUPAC Name2-[[3,5-bis(2-sulfanylethylsulfanyl)-1-adamantyl]sulfanyl]ethanethiol
SMILESSCCSC12CC3CC(SCCS)(C1)CC(SCCS)(C3)C2
InChIInChI=1S/C16H28S6/c17-1-4-20-14-7-13-8-15(10-14,21-5-2-18)12-16(9-13,11-14)22-6-3-19/h13,17-19H,1-12H2
InChIKeyRINZXURIQNORHK-UHFFFAOYSA-N
XLogP5.19
TPSA0.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.80
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

1-(Butylsulfanyl)adamantane
CID 14942034
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
1-Ethylsulfanyladamantane
CID 89010401
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-(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-Dimethyl-7-(2-sulfanylethylsulfanyl)-1-adamantyl]sulfanyl]ethanethiol
CID 139982570
2-[[3,5,7-Tris(2-sulfanylethylsulfanyl)-1-adamantyl]sulfanyl]ethanethiol
CID 158025081

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(2-sulfanylethylsulfanyl)-1-adamantyl]sulfanyl]ethanethiol?
The IUPAC name of 2-[[3,5-bis(2-sulfanylethylsulfanyl)-1-adamantyl]sulfanyl]ethanethiol (CID 139970558) is 2-[[3,5-bis(2-sulfanylethylsulfanyl)-1-adamantyl]sulfanyl]ethanethiol.
What is the SMILES notation for 2-[[3,5-bis(2-sulfanylethylsulfanyl)-1-adamantyl]sulfanyl]ethanethiol?
The canonical SMILES for 2-[[3,5-bis(2-sulfanylethylsulfanyl)-1-adamantyl]sulfanyl]ethanethiol is SCCSC12CC3CC(SCCS)(C1)CC(SCCS)(C3)C2.
What is the InChIKey of 2-[[3,5-bis(2-sulfanylethylsulfanyl)-1-adamantyl]sulfanyl]ethanethiol?
The InChIKey is RINZXURIQNORHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28S6/c17-1-4-20-14-7-13-8-15(10-14,21-5-2-18)12-16(9-13,11-14)22-6-3-19/h13,17-19H,1-12H2.
What are the key properties of 2-[[3,5-bis(2-sulfanylethylsulfanyl)-1-adamantyl]sulfanyl]ethanethiol?
2-[[3,5-bis(2-sulfanylethylsulfanyl)-1-adamantyl]sulfanyl]ethanethiol has a molecular weight of 412.80 g/mol, XLogP of 5.19, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-bis(2-sulfanylethylsulfanyl)-1-adamantyl]sulfanyl]ethanethiol is sourced from PubChem (CID 139970558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).