1-adamantyl-ethyl-methylsulfanium

C13H23S+ — CID 134928997

IUPAC1-adamantyl-ethyl-methylsulfanium
SMILESCC[S+](C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H23S/c1-3-14(2)13-7-10-4-11(8-13)6-12(5-10)9-13/h10-12H,3-9H2,1-2H3/q+1
InChIKeyJMEYPLNKGHXRAK-UHFFFAOYSA-N
MW211.39 g/mol
LogP3.22
Rot. Bonds2

About 1-adamantyl-ethyl-methylsulfanium

1-adamantyl-ethyl-methylsulfanium (PubChem CID 134928997) has the molecular formula C13H23S+ and a molecular weight of 211.39 g/mol. Its IUPAC name is 1-adamantyl-ethyl-methylsulfanium.

Molecular Properties

Compound Name1-adamantyl-ethyl-methylsulfanium
PubChem CID134928997
Molecular FormulaC13H23S+
Molecular Weight211.39 g/mol
Exact Mass211.15
IUPAC Name1-adamantyl-ethyl-methylsulfanium
SMILESCC[S+](C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H23S/c1-3-14(2)13-7-10-4-11(8-13)6-12(5-10)9-13/h10-12H,3-9H2,1-2H3/q+1
InChIKeyJMEYPLNKGHXRAK-UHFFFAOYSA-N
XLogP3.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.39
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-Thiaadamantane
CID 136105
2-(Methylthio)adamantane
CID 12386069
Methyl 2-(1-adamantylsulfinyl)ethanedithioate
CID 100979297
1-[2-(2-Methyloctylsulfanyl)ethyl]adamantane
CID 168266634
Adamantylsulfide
CID 10913699
Methyl adamantyl sulfide
CID 12011607
1-Methylsulfinyladamantane
CID 58341636
1-Methyl-2 thiaadamantane
CID 74407407
1-Butylsulfinyladamantane
CID 85861930
Adamantylethynyl sulfide
CID 129744577
1,3-Dimethyl-2-thiaadamantane
CID 129773359
1,5-Dimethyl-2-thiaadamantane
CID 129773363

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-ethyl-methylsulfanium?
The IUPAC name of 1-adamantyl-ethyl-methylsulfanium (CID 134928997) is 1-adamantyl-ethyl-methylsulfanium.
What is the SMILES notation for 1-adamantyl-ethyl-methylsulfanium?
The canonical SMILES for 1-adamantyl-ethyl-methylsulfanium is CC[S+](C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantyl-ethyl-methylsulfanium?
The InChIKey is JMEYPLNKGHXRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23S/c1-3-14(2)13-7-10-4-11(8-13)6-12(5-10)9-13/h10-12H,3-9H2,1-2H3/q+1.
What are the key properties of 1-adamantyl-ethyl-methylsulfanium?
1-adamantyl-ethyl-methylsulfanium has a molecular weight of 211.39 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-ethyl-methylsulfanium is sourced from PubChem (CID 134928997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).