2-[2-(1-adamantyl)ethyl]-1,3-dithiane

C16H26S2 — CID 86217088

IUPAC2-[2-(1-adamantyl)ethyl]-1,3-dithiane
SMILESC1CSC(CCC23CC4CC(CC(C4)C2)C3)SC1
InChIInChI=1S/C16H26S2/c1-4-17-15(18-5-1)2-3-16-9-12-6-13(10-16)8-14(7-12)11-16/h12-15H,1-11H2
InChIKeyFZMNXYJVJMTWSF-UHFFFAOYSA-N
MW282.52 g/mol
LogP5.18
Rot. Bonds3

About 2-[2-(1-adamantyl)ethyl]-1,3-dithiane

2-[2-(1-adamantyl)ethyl]-1,3-dithiane (PubChem CID 86217088) has the molecular formula C16H26S2 and a molecular weight of 282.52 g/mol. Its IUPAC name is 2-[2-(1-adamantyl)ethyl]-1,3-dithiane.

Molecular Properties

Compound Name2-[2-(1-adamantyl)ethyl]-1,3-dithiane
PubChem CID86217088
Molecular FormulaC16H26S2
Molecular Weight282.52 g/mol
Exact Mass282.15
IUPAC Name2-[2-(1-adamantyl)ethyl]-1,3-dithiane
SMILESC1CSC(CCC23CC4CC(CC(C4)C2)C3)SC1
InChIInChI=1S/C16H26S2/c1-4-17-15(18-5-1)2-3-16-9-12-6-13(10-16)8-14(7-12)11-16/h12-15H,1-11H2
InChIKeyFZMNXYJVJMTWSF-UHFFFAOYSA-N
XLogP5.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.52
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(2-Methyloctylsulfanyl)ethyl]adamantane
CID 168266634
Spiro[1,3-dithiane-2,2'-adamantane]
CID 12927839
2-(1-Adamantyl)-1,3-dithiane
CID 11322792
(1S,2S)-2-(1-adamantylmethyl)-1,3-dithiane 1-oxide
CID 135061438
(1S,2R)-2-(1-adamantylmethyl)-1,3-dithiane 1-oxide
CID 135062113
1-(Propylsulfanylmethyl)adamantane
CID 70851634
5-Methylspiro[1,3-dithiane-2,2'-adamantane]
CID 89114753
1-Ethyl-3-[2-(methylsulfanylmethylsulfanyl)ethyl]adamantane
CID 91169752
1-Methyl-3-(methylsulfanylmethylsulfanylmethyl)adamantane
CID 91249241
2-Methyl-5-[2-(4-methyl-1-bicyclo[2.2.2]octanyl)ethyl]-1,3-dithiane
CID 124025537
1,3,5-Trimethyl-7-propan-2-ylsulfanyladamantane
CID 130433908
1,4-Dimethylbicyclo[2.2.2]octane;2,5-dimethyl-1,3-dithiane
CID 145601541

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-adamantyl)ethyl]-1,3-dithiane?
The IUPAC name of 2-[2-(1-adamantyl)ethyl]-1,3-dithiane (CID 86217088) is 2-[2-(1-adamantyl)ethyl]-1,3-dithiane.
What is the SMILES notation for 2-[2-(1-adamantyl)ethyl]-1,3-dithiane?
The canonical SMILES for 2-[2-(1-adamantyl)ethyl]-1,3-dithiane is C1CSC(CCC23CC4CC(CC(C4)C2)C3)SC1.
What is the InChIKey of 2-[2-(1-adamantyl)ethyl]-1,3-dithiane?
The InChIKey is FZMNXYJVJMTWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26S2/c1-4-17-15(18-5-1)2-3-16-9-12-6-13(10-16)8-14(7-12)11-16/h12-15H,1-11H2.
What are the key properties of 2-[2-(1-adamantyl)ethyl]-1,3-dithiane?
2-[2-(1-adamantyl)ethyl]-1,3-dithiane has a molecular weight of 282.52 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-adamantyl)ethyl]-1,3-dithiane is sourced from PubChem (CID 86217088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).