4-aminobutan-2-ylsulfanylmethyl(trifluoro)boranuide

C5H12BF3NS- — CID 66225570

IUPAC4-aminobutan-2-ylsulfanylmethyl(trifluoro)boranuide
SMILESCC(CCN)SC[B-](F)(F)F
InChIInChI=1S/C5H12BF3NS/c1-5(2-3-10)11-4-6(7,8)9/h5H,2-4,10H2,1H3/q-1
InChIKeyLYTLSPCITZONGH-UHFFFAOYSA-N
MW186.03 g/mol
LogP1.84
Rot. Bonds5

About 4-aminobutan-2-ylsulfanylmethyl(trifluoro)boranuide

4-aminobutan-2-ylsulfanylmethyl(trifluoro)boranuide (PubChem CID 66225570) has the molecular formula C5H12BF3NS- and a molecular weight of 186.03 g/mol. Its IUPAC name is 4-aminobutan-2-ylsulfanylmethyl(trifluoro)boranuide.

Molecular Properties

Compound Name4-aminobutan-2-ylsulfanylmethyl(trifluoro)boranuide
PubChem CID66225570
Molecular FormulaC5H12BF3NS-
Molecular Weight186.03 g/mol
Exact Mass186.07
IUPAC Name4-aminobutan-2-ylsulfanylmethyl(trifluoro)boranuide
SMILESCC(CCN)SC[B-](F)(F)F
InChIInChI=1S/C5H12BF3NS/c1-5(2-3-10)11-4-6(7,8)9/h5H,2-4,10H2,1H3/q-1
InChIKeyLYTLSPCITZONGH-UHFFFAOYSA-N
XLogP1.84
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.03
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-aminobutan-2-ylsulfanylmethyl(trifluoro)boranuide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-aminobutan-2-ylsulfanylmethyl(trifluoro)boranuide?
The IUPAC name of 4-aminobutan-2-ylsulfanylmethyl(trifluoro)boranuide (CID 66225570) is 4-aminobutan-2-ylsulfanylmethyl(trifluoro)boranuide.
What is the SMILES notation for 4-aminobutan-2-ylsulfanylmethyl(trifluoro)boranuide?
The canonical SMILES for 4-aminobutan-2-ylsulfanylmethyl(trifluoro)boranuide is CC(CCN)SC[B-](F)(F)F.
What is the InChIKey of 4-aminobutan-2-ylsulfanylmethyl(trifluoro)boranuide?
The InChIKey is LYTLSPCITZONGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12BF3NS/c1-5(2-3-10)11-4-6(7,8)9/h5H,2-4,10H2,1H3/q-1.
What are the key properties of 4-aminobutan-2-ylsulfanylmethyl(trifluoro)boranuide?
4-aminobutan-2-ylsulfanylmethyl(trifluoro)boranuide has a molecular weight of 186.03 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobutan-2-ylsulfanylmethyl(trifluoro)boranuide is sourced from PubChem (CID 66225570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).