trifluoro-[3-(2-methylfuran-3-yl)sulfanylprop-1-en-2-yl]boranuide

C8H9BF3OS- — CID 107781463

IUPACtrifluoro-[3-(2-methylfuran-3-yl)sulfanylprop-1-en-2-yl]boranuide
SMILESC=C(CSc1ccoc1C)[B-](F)(F)F
InChIInChI=1S/C8H9BF3OS/c1-6(9(10,11)12)5-14-8-3-4-13-7(8)2/h3-4H,1,5H2,2H3/q-1
InChIKeyJZOIQPOORACKRP-UHFFFAOYSA-N
MW221.03 g/mol
LogP3.62
Rot. Bonds4

About trifluoro-[3-(2-methylfuran-3-yl)sulfanylprop-1-en-2-yl]boranuide

trifluoro-[3-(2-methylfuran-3-yl)sulfanylprop-1-en-2-yl]boranuide (PubChem CID 107781463) has the molecular formula C8H9BF3OS- and a molecular weight of 221.03 g/mol. Its IUPAC name is trifluoro-[3-(2-methylfuran-3-yl)sulfanylprop-1-en-2-yl]boranuide.

Molecular Properties

Compound Nametrifluoro-[3-(2-methylfuran-3-yl)sulfanylprop-1-en-2-yl]boranuide
PubChem CID107781463
Molecular FormulaC8H9BF3OS-
Molecular Weight221.03 g/mol
Exact Mass221.04
IUPAC Nametrifluoro-[3-(2-methylfuran-3-yl)sulfanylprop-1-en-2-yl]boranuide
SMILESC=C(CSc1ccoc1C)[B-](F)(F)F
InChIInChI=1S/C8H9BF3OS/c1-6(9(10,11)12)5-14-8-3-4-13-7(8)2/h3-4H,1,5H2,2H3/q-1
InChIKeyJZOIQPOORACKRP-UHFFFAOYSA-N
XLogP3.62
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.03
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 trifluoro-[3-(2-methylfuran-3-yl)sulfanylprop-1-en-2-yl]boranuide?
The IUPAC name of trifluoro-[3-(2-methylfuran-3-yl)sulfanylprop-1-en-2-yl]boranuide (CID 107781463) is trifluoro-[3-(2-methylfuran-3-yl)sulfanylprop-1-en-2-yl]boranuide.
What is the SMILES notation for trifluoro-[3-(2-methylfuran-3-yl)sulfanylprop-1-en-2-yl]boranuide?
The canonical SMILES for trifluoro-[3-(2-methylfuran-3-yl)sulfanylprop-1-en-2-yl]boranuide is C=C(CSc1ccoc1C)[B-](F)(F)F.
What is the InChIKey of trifluoro-[3-(2-methylfuran-3-yl)sulfanylprop-1-en-2-yl]boranuide?
The InChIKey is JZOIQPOORACKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BF3OS/c1-6(9(10,11)12)5-14-8-3-4-13-7(8)2/h3-4H,1,5H2,2H3/q-1.
What are the key properties of trifluoro-[3-(2-methylfuran-3-yl)sulfanylprop-1-en-2-yl]boranuide?
trifluoro-[3-(2-methylfuran-3-yl)sulfanylprop-1-en-2-yl]boranuide has a molecular weight of 221.03 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[3-(2-methylfuran-3-yl)sulfanylprop-1-en-2-yl]boranuide is sourced from PubChem (CID 107781463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).