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

C9H7BF5S- — CID 106746970

IUPAC3-(3,4-difluorophenyl)sulfanylprop-1-en-2-yl-trifluoroboranuide
SMILESC=C(CSc1ccc(F)c(F)c1)[B-](F)(F)F
InChIInChI=1S/C9H7BF5S/c1-6(10(13,14)15)5-16-7-2-3-8(11)9(12)4-7/h2-4H,1,5H2/q-1
InChIKeyMNGSKXCSNQEYMQ-UHFFFAOYSA-N
MW253.02 g/mol
LogP4.00
Rot. Bonds4

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

3-(3,4-difluorophenyl)sulfanylprop-1-en-2-yl-trifluoroboranuide (PubChem CID 106746970) has the molecular formula C9H7BF5S- and a molecular weight of 253.02 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)sulfanylprop-1-en-2-yl-trifluoroboranuide.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)sulfanylprop-1-en-2-yl-trifluoroboranuide
PubChem CID106746970
Molecular FormulaC9H7BF5S-
Molecular Weight253.02 g/mol
Exact Mass253.03
IUPAC Name3-(3,4-difluorophenyl)sulfanylprop-1-en-2-yl-trifluoroboranuide
SMILESC=C(CSc1ccc(F)c(F)c1)[B-](F)(F)F
InChIInChI=1S/C9H7BF5S/c1-6(10(13,14)15)5-16-7-2-3-8(11)9(12)4-7/h2-4H,1,5H2/q-1
InChIKeyMNGSKXCSNQEYMQ-UHFFFAOYSA-N
XLogP4.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.02
LogP ≤ 54.00
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 3-(3,4-difluorophenyl)sulfanylprop-1-en-2-yl-trifluoroboranuide?
The IUPAC name of 3-(3,4-difluorophenyl)sulfanylprop-1-en-2-yl-trifluoroboranuide (CID 106746970) is 3-(3,4-difluorophenyl)sulfanylprop-1-en-2-yl-trifluoroboranuide.
What is the SMILES notation for 3-(3,4-difluorophenyl)sulfanylprop-1-en-2-yl-trifluoroboranuide?
The canonical SMILES for 3-(3,4-difluorophenyl)sulfanylprop-1-en-2-yl-trifluoroboranuide is C=C(CSc1ccc(F)c(F)c1)[B-](F)(F)F.
What is the InChIKey of 3-(3,4-difluorophenyl)sulfanylprop-1-en-2-yl-trifluoroboranuide?
The InChIKey is MNGSKXCSNQEYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BF5S/c1-6(10(13,14)15)5-16-7-2-3-8(11)9(12)4-7/h2-4H,1,5H2/q-1.
What are the key properties of 3-(3,4-difluorophenyl)sulfanylprop-1-en-2-yl-trifluoroboranuide?
3-(3,4-difluorophenyl)sulfanylprop-1-en-2-yl-trifluoroboranuide has a molecular weight of 253.02 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)sulfanylprop-1-en-2-yl-trifluoroboranuide is sourced from PubChem (CID 106746970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).