[(1R)-1-amino-3-methylsulfanylpropyl]-trifluoroboranuide

C4H10BF3NS- — CID 176643529

IUPAC[(1R)-1-amino-3-methylsulfanylpropyl]-trifluoroboranuide
SMILESCSCC[C@H](N)[B-](F)(F)F
InChIInChI=1S/C4H10BF3NS/c1-10-3-2-4(9)5(6,7)8/h4H,2-3,9H2,1H3/q-1/t4-/m0/s1
InChIKeyKJGQIJHTVBGFHN-BYPYZUCNSA-N
MW172.00 g/mol
LogP1.45
Rot. Bonds4

About [(1R)-1-amino-3-methylsulfanylpropyl]-trifluoroboranuide

[(1R)-1-amino-3-methylsulfanylpropyl]-trifluoroboranuide (PubChem CID 176643529) has the molecular formula C4H10BF3NS- and a molecular weight of 172.00 g/mol. Its IUPAC name is [(1R)-1-amino-3-methylsulfanylpropyl]-trifluoroboranuide.

Molecular Properties

Compound Name[(1R)-1-amino-3-methylsulfanylpropyl]-trifluoroboranuide
PubChem CID176643529
Molecular FormulaC4H10BF3NS-
Molecular Weight172.00 g/mol
Exact Mass172.06
IUPAC Name[(1R)-1-amino-3-methylsulfanylpropyl]-trifluoroboranuide
SMILESCSCC[C@H](N)[B-](F)(F)F
InChIInChI=1S/C4H10BF3NS/c1-10-3-2-4(9)5(6,7)8/h4H,2-3,9H2,1H3/q-1/t4-/m0/s1
InChIKeyKJGQIJHTVBGFHN-BYPYZUCNSA-N
XLogP1.45
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.00
LogP ≤ 51.45
H-Bond Donors ≤ 51
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 [(1R)-1-amino-3-methylsulfanylpropyl]-trifluoroboranuide?
The IUPAC name of [(1R)-1-amino-3-methylsulfanylpropyl]-trifluoroboranuide (CID 176643529) is [(1R)-1-amino-3-methylsulfanylpropyl]-trifluoroboranuide.
What is the SMILES notation for [(1R)-1-amino-3-methylsulfanylpropyl]-trifluoroboranuide?
The canonical SMILES for [(1R)-1-amino-3-methylsulfanylpropyl]-trifluoroboranuide is CSCC[C@H](N)[B-](F)(F)F.
What is the InChIKey of [(1R)-1-amino-3-methylsulfanylpropyl]-trifluoroboranuide?
The InChIKey is KJGQIJHTVBGFHN-BYPYZUCNSA-N. The full InChI is InChI=1S/C4H10BF3NS/c1-10-3-2-4(9)5(6,7)8/h4H,2-3,9H2,1H3/q-1/t4-/m0/s1.
What are the key properties of [(1R)-1-amino-3-methylsulfanylpropyl]-trifluoroboranuide?
[(1R)-1-amino-3-methylsulfanylpropyl]-trifluoroboranuide has a molecular weight of 172.00 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-amino-3-methylsulfanylpropyl]-trifluoroboranuide is sourced from PubChem (CID 176643529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).