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

C9H7BCl2F3KS — CID 106747057

IUPACpotassium 3-(3,4-dichlorophenyl)sulfanylprop-1-en-2-yl-trifluoroboranuide
SMILESC=C(CSc1ccc(Cl)c(Cl)c1)[B-](F)(F)F.[K+]
InChIInChI=1S/C9H7BCl2F3S.K/c1-6(10(13,14)15)5-16-7-2-3-8(11)9(12)4-7;/h2-4H,1,5H2;/q-1;+1
InChIKeyZBRRBKUWQGWXMJ-UHFFFAOYSA-N
MW325.03 g/mol
LogP2.03
Rot. Bonds4

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

potassium 3-(3,4-dichlorophenyl)sulfanylprop-1-en-2-yl-trifluoroboranuide (PubChem CID 106747057) has the molecular formula C9H7BCl2F3KS and a molecular weight of 325.03 g/mol. Its IUPAC name is potassium 3-(3,4-dichlorophenyl)sulfanylprop-1-en-2-yl-trifluoroboranuide.

Molecular Properties

Compound Namepotassium 3-(3,4-dichlorophenyl)sulfanylprop-1-en-2-yl-trifluoroboranuide
PubChem CID106747057
Molecular FormulaC9H7BCl2F3KS
Molecular Weight325.03 g/mol
Exact Mass323.93
IUPAC Namepotassium 3-(3,4-dichlorophenyl)sulfanylprop-1-en-2-yl-trifluoroboranuide
SMILESC=C(CSc1ccc(Cl)c(Cl)c1)[B-](F)(F)F.[K+]
InChIInChI=1S/C9H7BCl2F3S.K/c1-6(10(13,14)15)5-16-7-2-3-8(11)9(12)4-7;/h2-4H,1,5H2;/q-1;+1
InChIKeyZBRRBKUWQGWXMJ-UHFFFAOYSA-N
XLogP2.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.03
LogP ≤ 52.03
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-dichlorophenyl)sulfanylprop-1-en-2-yl-trifluoroboranuide?
The IUPAC name of potassium 3-(3,4-dichlorophenyl)sulfanylprop-1-en-2-yl-trifluoroboranuide (CID 106747057) is potassium 3-(3,4-dichlorophenyl)sulfanylprop-1-en-2-yl-trifluoroboranuide.
What is the SMILES notation for potassium 3-(3,4-dichlorophenyl)sulfanylprop-1-en-2-yl-trifluoroboranuide?
The canonical SMILES for potassium 3-(3,4-dichlorophenyl)sulfanylprop-1-en-2-yl-trifluoroboranuide is C=C(CSc1ccc(Cl)c(Cl)c1)[B-](F)(F)F.[K+].
What is the InChIKey of potassium 3-(3,4-dichlorophenyl)sulfanylprop-1-en-2-yl-trifluoroboranuide?
The InChIKey is ZBRRBKUWQGWXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BCl2F3S.K/c1-6(10(13,14)15)5-16-7-2-3-8(11)9(12)4-7;/h2-4H,1,5H2;/q-1;+1.
What are the key properties of potassium 3-(3,4-dichlorophenyl)sulfanylprop-1-en-2-yl-trifluoroboranuide?
potassium 3-(3,4-dichlorophenyl)sulfanylprop-1-en-2-yl-trifluoroboranuide has a molecular weight of 325.03 g/mol, XLogP of 2.03, 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-dichlorophenyl)sulfanylprop-1-en-2-yl-trifluoroboranuide is sourced from PubChem (CID 106747057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).