1-adamantyl-ethyl-prop-2-enylsulfanium tetrafluoroborate

C15H25BF4S — CID 134928541

IUPAC1-adamantyl-ethyl-prop-2-enylsulfanium tetrafluoroborate
SMILESC=CC[S+](CC)C12CC3CC(CC(C3)C1)C2.F[B-](F)(F)F
InChIInChI=1S/C15H25S.BF4/c1-3-5-16(4-2)15-9-12-6-13(10-15)8-14(7-12)11-15;2-1(3,4)5/h3,12-14H,1,4-11H2,2H3;/q+1;-1
InChIKeyHTUZFJSJPNQDAW-UHFFFAOYSA-N
MW324.24 g/mol
LogP5.08
Rot. Bonds4

About 1-adamantyl-ethyl-prop-2-enylsulfanium tetrafluoroborate

1-adamantyl-ethyl-prop-2-enylsulfanium tetrafluoroborate (PubChem CID 134928541) has the molecular formula C15H25BF4S and a molecular weight of 324.24 g/mol. Its IUPAC name is 1-adamantyl-ethyl-prop-2-enylsulfanium tetrafluoroborate.

Molecular Properties

Compound Name1-adamantyl-ethyl-prop-2-enylsulfanium tetrafluoroborate
PubChem CID134928541
Molecular FormulaC15H25BF4S
Molecular Weight324.24 g/mol
Exact Mass324.17
IUPAC Name1-adamantyl-ethyl-prop-2-enylsulfanium tetrafluoroborate
SMILESC=CC[S+](CC)C12CC3CC(CC(C3)C1)C2.F[B-](F)(F)F
InChIInChI=1S/C15H25S.BF4/c1-3-5-16(4-2)15-9-12-6-13(10-15)8-14(7-12)11-15;2-1(3,4)5/h3,12-14H,1,4-11H2,2H3;/q+1;-1
InChIKeyHTUZFJSJPNQDAW-UHFFFAOYSA-N
XLogP5.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.24
LogP ≤ 55.08
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-Adamantyl-ethyl-methylsulfanium tetrafluoroborate
CID 134928996
1-Prop-2-enylsulfanyladamantane
CID 10703602
1-Adamantyl-ethyl-prop-2-enylsulfanium
CID 134928542

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-ethyl-prop-2-enylsulfanium tetrafluoroborate?
The IUPAC name of 1-adamantyl-ethyl-prop-2-enylsulfanium tetrafluoroborate (CID 134928541) is 1-adamantyl-ethyl-prop-2-enylsulfanium tetrafluoroborate.
What is the SMILES notation for 1-adamantyl-ethyl-prop-2-enylsulfanium tetrafluoroborate?
The canonical SMILES for 1-adamantyl-ethyl-prop-2-enylsulfanium tetrafluoroborate is C=CC[S+](CC)C12CC3CC(CC(C3)C1)C2.F[B-](F)(F)F.
What is the InChIKey of 1-adamantyl-ethyl-prop-2-enylsulfanium tetrafluoroborate?
The InChIKey is HTUZFJSJPNQDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25S.BF4/c1-3-5-16(4-2)15-9-12-6-13(10-15)8-14(7-12)11-15;2-1(3,4)5/h3,12-14H,1,4-11H2,2H3;/q+1;-1.
What are the key properties of 1-adamantyl-ethyl-prop-2-enylsulfanium tetrafluoroborate?
1-adamantyl-ethyl-prop-2-enylsulfanium tetrafluoroborate has a molecular weight of 324.24 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-ethyl-prop-2-enylsulfanium tetrafluoroborate is sourced from PubChem (CID 134928541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).