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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Related Compounds

3,4-Dichlorothioanisole
CID 2758227
3-(3,4-Dichlorophenyl)sulfanyl-1,1,1-trifluoropropan-2-one
CID 185198
Benzene, 1,1'-thiobis(3,4-dichloro-
CID 156964
3,4-Dichloro(trifluoromethylthio)benzene
CID 74765498
1,2-Dichloro-4-[(2-chloro-1,1,2-trifluoroethyl)thio]benzene
CID 4197116
1,2-Dichloro-3-(2,2,2-trifluoroethylsulfanyl)benzene
CID 154256493
1,2-dichloro-4-[(Z)-2-(3,4-dichlorophenyl)sulfanylethenyl]sulfanylbenzene
CID 166448052
1,2-Dichloro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)benzene
CID 10548812
1,2-Dichloro-4-(trifluoromethylsulfanylmethylsulfanyl)benzene
CID 10613640
1,2-Dichloro-4-[(difluoromethyl)sulfanyl]benzene
CID 51062427
(4-Chlorophenyl)sulfanylmethyl-trifluoroboranuide
CID 63702610
(3-Chlorophenyl)sulfanylmethyl-trifluoroboranuide
CID 63702882

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).