potassium 3-(3,4-dimethylphenyl)sulfanylprop-1-en-2-yl-trifluoroboranuide

C11H13BF3KS — CID 106746947

IUPACpotassium 3-(3,4-dimethylphenyl)sulfanylprop-1-en-2-yl-trifluoroboranuide
SMILESC=C(CSc1ccc(C)c(C)c1)[B-](F)(F)F.[K+]
InChIInChI=1S/C11H13BF3S.K/c1-8-4-5-11(6-9(8)2)16-7-10(3)12(13,14)15;/h4-6H,3,7H2,1-2H3;/q-1;+1
InChIKeyOBOYIGOCWDQYJI-UHFFFAOYSA-N
MW284.20 g/mol
LogP1.34
Rot. Bonds4

About potassium 3-(3,4-dimethylphenyl)sulfanylprop-1-en-2-yl-trifluoroboranuide

potassium 3-(3,4-dimethylphenyl)sulfanylprop-1-en-2-yl-trifluoroboranuide (PubChem CID 106746947) has the molecular formula C11H13BF3KS and a molecular weight of 284.20 g/mol. Its IUPAC name is potassium 3-(3,4-dimethylphenyl)sulfanylprop-1-en-2-yl-trifluoroboranuide.

Molecular Properties

Compound Namepotassium 3-(3,4-dimethylphenyl)sulfanylprop-1-en-2-yl-trifluoroboranuide
PubChem CID106746947
Molecular FormulaC11H13BF3KS
Molecular Weight284.20 g/mol
Exact Mass284.04
IUPAC Namepotassium 3-(3,4-dimethylphenyl)sulfanylprop-1-en-2-yl-trifluoroboranuide
SMILESC=C(CSc1ccc(C)c(C)c1)[B-](F)(F)F.[K+]
InChIInChI=1S/C11H13BF3S.K/c1-8-4-5-11(6-9(8)2)16-7-10(3)12(13,14)15;/h4-6H,3,7H2,1-2H3;/q-1;+1
InChIKeyOBOYIGOCWDQYJI-UHFFFAOYSA-N
XLogP1.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of potassium 3-(3,4-dimethylphenyl)sulfanylprop-1-en-2-yl-trifluoroboranuide?
The IUPAC name of potassium 3-(3,4-dimethylphenyl)sulfanylprop-1-en-2-yl-trifluoroboranuide (CID 106746947) is potassium 3-(3,4-dimethylphenyl)sulfanylprop-1-en-2-yl-trifluoroboranuide.
What is the SMILES notation for potassium 3-(3,4-dimethylphenyl)sulfanylprop-1-en-2-yl-trifluoroboranuide?
The canonical SMILES for potassium 3-(3,4-dimethylphenyl)sulfanylprop-1-en-2-yl-trifluoroboranuide is C=C(CSc1ccc(C)c(C)c1)[B-](F)(F)F.[K+].
What is the InChIKey of potassium 3-(3,4-dimethylphenyl)sulfanylprop-1-en-2-yl-trifluoroboranuide?
The InChIKey is OBOYIGOCWDQYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BF3S.K/c1-8-4-5-11(6-9(8)2)16-7-10(3)12(13,14)15;/h4-6H,3,7H2,1-2H3;/q-1;+1.
What are the key properties of potassium 3-(3,4-dimethylphenyl)sulfanylprop-1-en-2-yl-trifluoroboranuide?
potassium 3-(3,4-dimethylphenyl)sulfanylprop-1-en-2-yl-trifluoroboranuide has a molecular weight of 284.20 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-(3,4-dimethylphenyl)sulfanylprop-1-en-2-yl-trifluoroboranuide is sourced from PubChem (CID 106746947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).