2-cyanopropyl-ethyl-(2-ethylhexyl)sulfanium tetrafluoroborate

C14H28BF4NS — CID 20841822

IUPAC2-cyanopropyl-ethyl-(2-ethylhexyl)sulfanium tetrafluoroborate
SMILESCCCCC(CC)C[S+](CC)CC(C)C#N.F[B-](F)(F)F
InChIInChI=1S/C14H28NS.BF4/c1-5-8-9-14(6-2)12-16(7-3)11-13(4)10-15;2-1(3,4)5/h13-14H,5-9,11-12H2,1-4H3;/q+1;-1
InChIKeyLTIKVLQFZILOMW-UHFFFAOYSA-N
MW329.26 g/mol
LogP5.30
Rot. Bonds9

About 2-cyanopropyl-ethyl-(2-ethylhexyl)sulfanium tetrafluoroborate

2-cyanopropyl-ethyl-(2-ethylhexyl)sulfanium tetrafluoroborate (PubChem CID 20841822) has the molecular formula C14H28BF4NS and a molecular weight of 329.26 g/mol. Its IUPAC name is 2-cyanopropyl-ethyl-(2-ethylhexyl)sulfanium tetrafluoroborate.

Molecular Properties

Compound Name2-cyanopropyl-ethyl-(2-ethylhexyl)sulfanium tetrafluoroborate
PubChem CID20841822
Molecular FormulaC14H28BF4NS
Molecular Weight329.26 g/mol
Exact Mass329.20
IUPAC Name2-cyanopropyl-ethyl-(2-ethylhexyl)sulfanium tetrafluoroborate
SMILESCCCCC(CC)C[S+](CC)CC(C)C#N.F[B-](F)(F)F
InChIInChI=1S/C14H28NS.BF4/c1-5-8-9-14(6-2)12-16(7-3)11-13(4)10-15;2-1(3,4)5/h13-14H,5-9,11-12H2,1-4H3;/q+1;-1
InChIKeyLTIKVLQFZILOMW-UHFFFAOYSA-N
XLogP5.30
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.26
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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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Frequently Asked Questions

What is the IUPAC name of 2-cyanopropyl-ethyl-(2-ethylhexyl)sulfanium tetrafluoroborate?
The IUPAC name of 2-cyanopropyl-ethyl-(2-ethylhexyl)sulfanium tetrafluoroborate (CID 20841822) is 2-cyanopropyl-ethyl-(2-ethylhexyl)sulfanium tetrafluoroborate.
What is the SMILES notation for 2-cyanopropyl-ethyl-(2-ethylhexyl)sulfanium tetrafluoroborate?
The canonical SMILES for 2-cyanopropyl-ethyl-(2-ethylhexyl)sulfanium tetrafluoroborate is CCCCC(CC)C[S+](CC)CC(C)C#N.F[B-](F)(F)F.
What is the InChIKey of 2-cyanopropyl-ethyl-(2-ethylhexyl)sulfanium tetrafluoroborate?
The InChIKey is LTIKVLQFZILOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28NS.BF4/c1-5-8-9-14(6-2)12-16(7-3)11-13(4)10-15;2-1(3,4)5/h13-14H,5-9,11-12H2,1-4H3;/q+1;-1.
What are the key properties of 2-cyanopropyl-ethyl-(2-ethylhexyl)sulfanium tetrafluoroborate?
2-cyanopropyl-ethyl-(2-ethylhexyl)sulfanium tetrafluoroborate has a molecular weight of 329.26 g/mol, XLogP of 5.30, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanopropyl-ethyl-(2-ethylhexyl)sulfanium tetrafluoroborate is sourced from PubChem (CID 20841822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).