potassium 3-[(4-chlorophenyl)methylsulfanyl]prop-1-en-2-yl-trifluoroboranuide

C10H10BClF3KS — CID 106747081

IUPACpotassium 3-[(4-chlorophenyl)methylsulfanyl]prop-1-en-2-yl-trifluoroboranuide
SMILESC=C(CSCc1ccc(Cl)cc1)[B-](F)(F)F.[K+]
InChIInChI=1S/C10H10BClF3S.K/c1-8(11(13,14)15)6-16-7-9-2-4-10(12)5-3-9;/h2-5H,1,6-7H2;/q-1;+1
InChIKeyDUHPDENROOEOSC-UHFFFAOYSA-N
MW304.61 g/mol
LogP1.52
Rot. Bonds5

About potassium 3-[(4-chlorophenyl)methylsulfanyl]prop-1-en-2-yl-trifluoroboranuide

potassium 3-[(4-chlorophenyl)methylsulfanyl]prop-1-en-2-yl-trifluoroboranuide (PubChem CID 106747081) has the molecular formula C10H10BClF3KS and a molecular weight of 304.61 g/mol. Its IUPAC name is potassium 3-[(4-chlorophenyl)methylsulfanyl]prop-1-en-2-yl-trifluoroboranuide.

Molecular Properties

Compound Namepotassium 3-[(4-chlorophenyl)methylsulfanyl]prop-1-en-2-yl-trifluoroboranuide
PubChem CID106747081
Molecular FormulaC10H10BClF3KS
Molecular Weight304.61 g/mol
Exact Mass303.99
IUPAC Namepotassium 3-[(4-chlorophenyl)methylsulfanyl]prop-1-en-2-yl-trifluoroboranuide
SMILESC=C(CSCc1ccc(Cl)cc1)[B-](F)(F)F.[K+]
InChIInChI=1S/C10H10BClF3S.K/c1-8(11(13,14)15)6-16-7-9-2-4-10(12)5-3-9;/h2-5H,1,6-7H2;/q-1;+1
InChIKeyDUHPDENROOEOSC-UHFFFAOYSA-N
XLogP1.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.61
LogP ≤ 51.52
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-chlorophenyl)methylsulfanyl]prop-1-en-2-yl-trifluoroboranuide
CID 106747082
2-[(4-chlorophenyl)methylsulfanyl]-N-(2-chloroprop-2-enyl)acetamide
CID 115637013
N-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]acetamide
CID 2272588
2-methylprop-2-enyl 2-[(4-chlorophenyl)methylsulfanyl]acetate
CID 78790693
1-[(4-chlorophenyl)methylsulfanyl]pentan-2-one
CID 114790785
3-(4-chlorophenoxy)prop-1-en-2-yl-trifluoroboranuide
CID 106746560
1-(2-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]ethanone
CID 115569352
2-[(4-chlorophenyl)methylsulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
CID 115569346
potassium 3-(3,4-dichlorophenyl)sulfanylprop-1-en-2-yl-trifluoroboranuide
CID 106747057
(2R)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-hydroxypropanoic acid
CID 80750189
2-[(4-chlorophenyl)methylsulfanyl]-N-methoxy-N-methylacetamide
CID 55027594
1-(4-acetylpiperazin-1-yl)-2-[(4-chlorophenyl)methylsulfanyl]ethanone
CID 78760242

Frequently Asked Questions

What is the IUPAC name of potassium 3-[(4-chlorophenyl)methylsulfanyl]prop-1-en-2-yl-trifluoroboranuide?
The IUPAC name of potassium 3-[(4-chlorophenyl)methylsulfanyl]prop-1-en-2-yl-trifluoroboranuide (CID 106747081) is potassium 3-[(4-chlorophenyl)methylsulfanyl]prop-1-en-2-yl-trifluoroboranuide.
What is the SMILES notation for potassium 3-[(4-chlorophenyl)methylsulfanyl]prop-1-en-2-yl-trifluoroboranuide?
The canonical SMILES for potassium 3-[(4-chlorophenyl)methylsulfanyl]prop-1-en-2-yl-trifluoroboranuide is C=C(CSCc1ccc(Cl)cc1)[B-](F)(F)F.[K+].
What is the InChIKey of potassium 3-[(4-chlorophenyl)methylsulfanyl]prop-1-en-2-yl-trifluoroboranuide?
The InChIKey is DUHPDENROOEOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BClF3S.K/c1-8(11(13,14)15)6-16-7-9-2-4-10(12)5-3-9;/h2-5H,1,6-7H2;/q-1;+1.
What are the key properties of potassium 3-[(4-chlorophenyl)methylsulfanyl]prop-1-en-2-yl-trifluoroboranuide?
potassium 3-[(4-chlorophenyl)methylsulfanyl]prop-1-en-2-yl-trifluoroboranuide has a molecular weight of 304.61 g/mol, XLogP of 1.52, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-[(4-chlorophenyl)methylsulfanyl]prop-1-en-2-yl-trifluoroboranuide is sourced from PubChem (CID 106747081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).