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

C17H28S2 — CID 11208695

IUPAC2-[2-(1-adamantyl)ethyl]-2-methyl-1,3-dithiane
SMILESCC1(CCC23CC4CC(CC(C4)C2)C3)SCCCS1
InChIInChI=1S/C17H28S2/c1-16(18-5-2-6-19-16)3-4-17-10-13-7-14(11-17)9-15(8-13)12-17/h13-15H,2-12H2,1H3
InChIKeyNXRLMBBVHTXQKK-UHFFFAOYSA-N
MW296.54 g/mol
LogP5.57
Rot. Bonds3

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

2-[2-(1-adamantyl)ethyl]-2-methyl-1,3-dithiane (PubChem CID 11208695) has the molecular formula C17H28S2 and a molecular weight of 296.54 g/mol. Its IUPAC name is 2-[2-(1-adamantyl)ethyl]-2-methyl-1,3-dithiane.

Molecular Properties

Compound Name2-[2-(1-adamantyl)ethyl]-2-methyl-1,3-dithiane
PubChem CID11208695
Molecular FormulaC17H28S2
Molecular Weight296.54 g/mol
Exact Mass296.16
IUPAC Name2-[2-(1-adamantyl)ethyl]-2-methyl-1,3-dithiane
SMILESCC1(CCC23CC4CC(CC(C4)C2)C3)SCCCS1
InChIInChI=1S/C17H28S2/c1-16(18-5-2-6-19-16)3-4-17-10-13-7-14(11-17)9-15(8-13)12-17/h13-15H,2-12H2,1H3
InChIKeyNXRLMBBVHTXQKK-UHFFFAOYSA-N
XLogP5.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.54
LogP ≤ 55.57
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
Methyl 1-adamantanecarbodithioate
CID 13773324
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-[2-[10-[3,4-Bis(3,3-dimethylbutyl)cyclohexyl]-1-[2-[2,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]-7-[2-[2,5-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]decyl]sulfanylethyl]-2,4-bis(3,3-dimethylbutyl)cyclohexane
CID 126492159

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-adamantyl)ethyl]-2-methyl-1,3-dithiane?
The IUPAC name of 2-[2-(1-adamantyl)ethyl]-2-methyl-1,3-dithiane (CID 11208695) is 2-[2-(1-adamantyl)ethyl]-2-methyl-1,3-dithiane.
What is the SMILES notation for 2-[2-(1-adamantyl)ethyl]-2-methyl-1,3-dithiane?
The canonical SMILES for 2-[2-(1-adamantyl)ethyl]-2-methyl-1,3-dithiane is CC1(CCC23CC4CC(CC(C4)C2)C3)SCCCS1.
What is the InChIKey of 2-[2-(1-adamantyl)ethyl]-2-methyl-1,3-dithiane?
The InChIKey is NXRLMBBVHTXQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28S2/c1-16(18-5-2-6-19-16)3-4-17-10-13-7-14(11-17)9-15(8-13)12-17/h13-15H,2-12H2,1H3.
What are the key properties of 2-[2-(1-adamantyl)ethyl]-2-methyl-1,3-dithiane?
2-[2-(1-adamantyl)ethyl]-2-methyl-1,3-dithiane has a molecular weight of 296.54 g/mol, XLogP of 5.57, 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]-2-methyl-1,3-dithiane is sourced from PubChem (CID 11208695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).