potassium 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)prop-1-en-2-yl-trifluoroboranuide

C12H13BF3KO2S — CID 106747077

IUPACpotassium 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)prop-1-en-2-yl-trifluoroboranuide
SMILESC=C(CSc1ccc2c(c1)OCCCO2)[B-](F)(F)F.[K+]
InChIInChI=1S/C12H13BF3O2S.K/c1-9(13(14,15)16)8-19-10-3-4-11-12(7-10)18-6-2-5-17-11;/h3-4,7H,1-2,5-6,8H2;/q-1;+1
InChIKeyOCMCJDGWVOZYJO-UHFFFAOYSA-N
MW328.21 g/mol
LogP0.89
Rot. Bonds4

About potassium 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)prop-1-en-2-yl-trifluoroboranuide

potassium 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)prop-1-en-2-yl-trifluoroboranuide (PubChem CID 106747077) has the molecular formula C12H13BF3KO2S and a molecular weight of 328.21 g/mol. Its IUPAC name is potassium 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)prop-1-en-2-yl-trifluoroboranuide.

Molecular Properties

Compound Namepotassium 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)prop-1-en-2-yl-trifluoroboranuide
PubChem CID106747077
Molecular FormulaC12H13BF3KO2S
Molecular Weight328.21 g/mol
Exact Mass328.03
IUPAC Namepotassium 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)prop-1-en-2-yl-trifluoroboranuide
SMILESC=C(CSc1ccc2c(c1)OCCCO2)[B-](F)(F)F.[K+]
InChIInChI=1S/C12H13BF3O2S.K/c1-9(13(14,15)16)8-19-10-3-4-11-12(7-10)18-6-2-5-17-11;/h3-4,7H,1-2,5-6,8H2;/q-1;+1
InChIKeyOCMCJDGWVOZYJO-UHFFFAOYSA-N
XLogP0.89
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)prop-1-en-2-yl-trifluoroboranuide?
The IUPAC name of potassium 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)prop-1-en-2-yl-trifluoroboranuide (CID 106747077) is potassium 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)prop-1-en-2-yl-trifluoroboranuide.
What is the SMILES notation for potassium 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)prop-1-en-2-yl-trifluoroboranuide?
The canonical SMILES for potassium 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)prop-1-en-2-yl-trifluoroboranuide is C=C(CSc1ccc2c(c1)OCCCO2)[B-](F)(F)F.[K+].
What is the InChIKey of potassium 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)prop-1-en-2-yl-trifluoroboranuide?
The InChIKey is OCMCJDGWVOZYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BF3O2S.K/c1-9(13(14,15)16)8-19-10-3-4-11-12(7-10)18-6-2-5-17-11;/h3-4,7H,1-2,5-6,8H2;/q-1;+1.
What are the key properties of potassium 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)prop-1-en-2-yl-trifluoroboranuide?
potassium 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)prop-1-en-2-yl-trifluoroboranuide has a molecular weight of 328.21 g/mol, XLogP of 0.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)prop-1-en-2-yl-trifluoroboranuide is sourced from PubChem (CID 106747077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).