trifluoro(propylsulfanylmethyl)boranuide

C4H9BF3S- — CID 63704709

IUPACtrifluoro(propylsulfanylmethyl)boranuide
SMILESCCCSC[B-](F)(F)F
InChIInChI=1S/C4H9BF3S/c1-2-3-9-4-5(6,7)8/h2-4H2,1H3/q-1
InChIKeyWDOVJFGANNHYKH-UHFFFAOYSA-N
MW156.99 g/mol
LogP2.52
Rot. Bonds4

About trifluoro(propylsulfanylmethyl)boranuide

trifluoro(propylsulfanylmethyl)boranuide (PubChem CID 63704709) has the molecular formula C4H9BF3S- and a molecular weight of 156.99 g/mol. Its IUPAC name is trifluoro(propylsulfanylmethyl)boranuide.

Molecular Properties

Compound Nametrifluoro(propylsulfanylmethyl)boranuide
PubChem CID63704709
Molecular FormulaC4H9BF3S-
Molecular Weight156.99 g/mol
Exact Mass157.05
IUPAC Nametrifluoro(propylsulfanylmethyl)boranuide
SMILESCCCSC[B-](F)(F)F
InChIInChI=1S/C4H9BF3S/c1-2-3-9-4-5(6,7)8/h2-4H2,1H3/q-1
InChIKeyWDOVJFGANNHYKH-UHFFFAOYSA-N
XLogP2.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.99
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trifluoro(propylsulfanylmethyl)boranuide?
The IUPAC name of trifluoro(propylsulfanylmethyl)boranuide (CID 63704709) is trifluoro(propylsulfanylmethyl)boranuide.
What is the SMILES notation for trifluoro(propylsulfanylmethyl)boranuide?
The canonical SMILES for trifluoro(propylsulfanylmethyl)boranuide is CCCSC[B-](F)(F)F.
What is the InChIKey of trifluoro(propylsulfanylmethyl)boranuide?
The InChIKey is WDOVJFGANNHYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9BF3S/c1-2-3-9-4-5(6,7)8/h2-4H2,1H3/q-1.
What are the key properties of trifluoro(propylsulfanylmethyl)boranuide?
trifluoro(propylsulfanylmethyl)boranuide has a molecular weight of 156.99 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro(propylsulfanylmethyl)boranuide is sourced from PubChem (CID 63704709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).