2-(1-adamantyl)-1,3-dithiane

C14H22S2 — CID 11322792

IUPAC2-(1-adamantyl)-1,3-dithiane
SMILESC1CSC(C23CC4CC(CC(C4)C2)C3)SC1
InChIInChI=1S/C14H22S2/c1-2-15-13(16-3-1)14-7-10-4-11(8-14)6-12(5-10)9-14/h10-13H,1-9H2
InChIKeyBNTARQANJXMSSL-UHFFFAOYSA-N
MW254.46 g/mol
LogP4.40
Rot. Bonds1

About 2-(1-adamantyl)-1,3-dithiane

2-(1-adamantyl)-1,3-dithiane (PubChem CID 11322792) has the molecular formula C14H22S2 and a molecular weight of 254.46 g/mol. Its IUPAC name is 2-(1-adamantyl)-1,3-dithiane.

Molecular Properties

Compound Name2-(1-adamantyl)-1,3-dithiane
PubChem CID11322792
Molecular FormulaC14H22S2
Molecular Weight254.46 g/mol
Exact Mass254.12
IUPAC Name2-(1-adamantyl)-1,3-dithiane
SMILESC1CSC(C23CC4CC(CC(C4)C2)C3)SC1
InChIInChI=1S/C14H22S2/c1-2-15-13(16-3-1)14-7-10-4-11(8-14)6-12(5-10)9-14/h10-13H,1-9H2
InChIKeyBNTARQANJXMSSL-UHFFFAOYSA-N
XLogP4.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.46
LogP ≤ 54.40
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
(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
1,4-Dimethylbicyclo[2.2.2]octane;2,5-dimethyl-1,3-dithiane
CID 145601541
1-(Methylsulfanylmethyl)adamantane
CID 156203651
Spiro[adamantane-2,4'-thiane]
CID 162698427

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-1,3-dithiane?
The IUPAC name of 2-(1-adamantyl)-1,3-dithiane (CID 11322792) is 2-(1-adamantyl)-1,3-dithiane.
What is the SMILES notation for 2-(1-adamantyl)-1,3-dithiane?
The canonical SMILES for 2-(1-adamantyl)-1,3-dithiane is C1CSC(C23CC4CC(CC(C4)C2)C3)SC1.
What is the InChIKey of 2-(1-adamantyl)-1,3-dithiane?
The InChIKey is BNTARQANJXMSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22S2/c1-2-15-13(16-3-1)14-7-10-4-11(8-14)6-12(5-10)9-14/h10-13H,1-9H2.
What are the key properties of 2-(1-adamantyl)-1,3-dithiane?
2-(1-adamantyl)-1,3-dithiane has a molecular weight of 254.46 g/mol, XLogP of 4.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-1,3-dithiane is sourced from PubChem (CID 11322792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).