potassium 3-(3-chlorophenyl)sulfanylprop-1-en-2-yl-trifluoroboranuide

C9H8BClF3KS — CID 106747013

IUPACpotassium 3-(3-chlorophenyl)sulfanylprop-1-en-2-yl-trifluoroboranuide
SMILESC=C(CSc1cccc(Cl)c1)[B-](F)(F)F.[K+]
InChIInChI=1S/C9H8BClF3S.K/c1-7(10(12,13)14)6-15-9-4-2-3-8(11)5-9;/h2-5H,1,6H2;/q-1;+1
InChIKeyJQZRVVGJKQVADG-UHFFFAOYSA-N
MW290.59 g/mol
LogP1.38
Rot. Bonds4

About potassium 3-(3-chlorophenyl)sulfanylprop-1-en-2-yl-trifluoroboranuide

potassium 3-(3-chlorophenyl)sulfanylprop-1-en-2-yl-trifluoroboranuide (PubChem CID 106747013) has the molecular formula C9H8BClF3KS and a molecular weight of 290.59 g/mol. Its IUPAC name is potassium 3-(3-chlorophenyl)sulfanylprop-1-en-2-yl-trifluoroboranuide.

Molecular Properties

Compound Namepotassium 3-(3-chlorophenyl)sulfanylprop-1-en-2-yl-trifluoroboranuide
PubChem CID106747013
Molecular FormulaC9H8BClF3KS
Molecular Weight290.59 g/mol
Exact Mass289.97
IUPAC Namepotassium 3-(3-chlorophenyl)sulfanylprop-1-en-2-yl-trifluoroboranuide
SMILESC=C(CSc1cccc(Cl)c1)[B-](F)(F)F.[K+]
InChIInChI=1S/C9H8BClF3S.K/c1-7(10(12,13)14)6-15-9-4-2-3-8(11)5-9;/h2-5H,1,6H2;/q-1;+1
InChIKeyJQZRVVGJKQVADG-UHFFFAOYSA-N
XLogP1.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.59
LogP ≤ 51.38
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-chlorophenyl)sulfanylprop-1-en-2-yl-trifluoroboranuide?
The IUPAC name of potassium 3-(3-chlorophenyl)sulfanylprop-1-en-2-yl-trifluoroboranuide (CID 106747013) is potassium 3-(3-chlorophenyl)sulfanylprop-1-en-2-yl-trifluoroboranuide.
What is the SMILES notation for potassium 3-(3-chlorophenyl)sulfanylprop-1-en-2-yl-trifluoroboranuide?
The canonical SMILES for potassium 3-(3-chlorophenyl)sulfanylprop-1-en-2-yl-trifluoroboranuide is C=C(CSc1cccc(Cl)c1)[B-](F)(F)F.[K+].
What is the InChIKey of potassium 3-(3-chlorophenyl)sulfanylprop-1-en-2-yl-trifluoroboranuide?
The InChIKey is JQZRVVGJKQVADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BClF3S.K/c1-7(10(12,13)14)6-15-9-4-2-3-8(11)5-9;/h2-5H,1,6H2;/q-1;+1.
What are the key properties of potassium 3-(3-chlorophenyl)sulfanylprop-1-en-2-yl-trifluoroboranuide?
potassium 3-(3-chlorophenyl)sulfanylprop-1-en-2-yl-trifluoroboranuide has a molecular weight of 290.59 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-(3-chlorophenyl)sulfanylprop-1-en-2-yl-trifluoroboranuide is sourced from PubChem (CID 106747013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).