1-adamantyl-ethyl-methylsulfanium tetrafluoroborate

C13H23BF4S — CID 134928996

IUPAC1-adamantyl-ethyl-methylsulfanium tetrafluoroborate
SMILESCC[S+](C)C12CC3CC(CC(C3)C1)C2.F[B-](F)(F)F
InChIInChI=1S/C13H23S.BF4/c1-3-14(2)13-7-10-4-11(8-13)6-12(5-10)9-13;2-1(3,4)5/h10-12H,3-9H2,1-2H3;/q+1;-1
InChIKeyNSPZUUZYSHBACO-UHFFFAOYSA-N
MW298.20 g/mol
LogP4.52
Rot. Bonds2

About 1-adamantyl-ethyl-methylsulfanium tetrafluoroborate

1-adamantyl-ethyl-methylsulfanium tetrafluoroborate (PubChem CID 134928996) has the molecular formula C13H23BF4S and a molecular weight of 298.20 g/mol. Its IUPAC name is 1-adamantyl-ethyl-methylsulfanium tetrafluoroborate.

Molecular Properties

Compound Name1-adamantyl-ethyl-methylsulfanium tetrafluoroborate
PubChem CID134928996
Molecular FormulaC13H23BF4S
Molecular Weight298.20 g/mol
Exact Mass298.15
IUPAC Name1-adamantyl-ethyl-methylsulfanium tetrafluoroborate
SMILESCC[S+](C)C12CC3CC(CC(C3)C1)C2.F[B-](F)(F)F
InChIInChI=1S/C13H23S.BF4/c1-3-14(2)13-7-10-4-11(8-13)6-12(5-10)9-13;2-1(3,4)5/h10-12H,3-9H2,1-2H3;/q+1;-1
InChIKeyNSPZUUZYSHBACO-UHFFFAOYSA-N
XLogP4.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.20
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-Adamantyl-ethyl-prop-2-enylsulfanium tetrafluoroborate
CID 134928541
1-(Butylsulfanyl)adamantane
CID 14942034
1-Adamantyl(dibutyl)sulfanium
CID 59999965
1-Ethylsulfanyladamantane
CID 89010401
1-(4-Methylpentylsulfanyl)adamantane
CID 173455636
1-Dodecylsulfanyladamantane
CID 11809861
1-Pentylsulfanyladamantane
CID 15370650
1-Propan-2-ylsulfanyladamantane
CID 102189493
1-Adamantyl-ethyl-methylsulfanium
CID 134928997

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-ethyl-methylsulfanium tetrafluoroborate?
The IUPAC name of 1-adamantyl-ethyl-methylsulfanium tetrafluoroborate (CID 134928996) is 1-adamantyl-ethyl-methylsulfanium tetrafluoroborate.
What is the SMILES notation for 1-adamantyl-ethyl-methylsulfanium tetrafluoroborate?
The canonical SMILES for 1-adamantyl-ethyl-methylsulfanium tetrafluoroborate is CC[S+](C)C12CC3CC(CC(C3)C1)C2.F[B-](F)(F)F.
What is the InChIKey of 1-adamantyl-ethyl-methylsulfanium tetrafluoroborate?
The InChIKey is NSPZUUZYSHBACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23S.BF4/c1-3-14(2)13-7-10-4-11(8-13)6-12(5-10)9-13;2-1(3,4)5/h10-12H,3-9H2,1-2H3;/q+1;-1.
What are the key properties of 1-adamantyl-ethyl-methylsulfanium tetrafluoroborate?
1-adamantyl-ethyl-methylsulfanium tetrafluoroborate has a molecular weight of 298.20 g/mol, XLogP of 4.52, 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 tetrafluoroborate is sourced from PubChem (CID 134928996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).