2-aminoethylsulfanylmethyl(trifluoro)boranuide

C3H8BF3NS- — CID 63704457

IUPAC2-aminoethylsulfanylmethyl(trifluoro)boranuide
SMILESNCCSC[B-](F)(F)F
InChIInChI=1S/C3H8BF3NS/c5-4(6,7)3-9-2-1-8/h1-3,8H2/q-1
InChIKeyRJQIWRAYXIWKJA-UHFFFAOYSA-N
MW157.98 g/mol
LogP1.06
Rot. Bonds4

About 2-aminoethylsulfanylmethyl(trifluoro)boranuide

2-aminoethylsulfanylmethyl(trifluoro)boranuide (PubChem CID 63704457) has the molecular formula C3H8BF3NS- and a molecular weight of 157.98 g/mol. Its IUPAC name is 2-aminoethylsulfanylmethyl(trifluoro)boranuide.

Molecular Properties

Compound Name2-aminoethylsulfanylmethyl(trifluoro)boranuide
PubChem CID63704457
Molecular FormulaC3H8BF3NS-
Molecular Weight157.98 g/mol
Exact Mass158.04
IUPAC Name2-aminoethylsulfanylmethyl(trifluoro)boranuide
SMILESNCCSC[B-](F)(F)F
InChIInChI=1S/C3H8BF3NS/c5-4(6,7)3-9-2-1-8/h1-3,8H2/q-1
InChIKeyRJQIWRAYXIWKJA-UHFFFAOYSA-N
XLogP1.06
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.98
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-aminoethylsulfanylmethyl(trifluoro)boranuide?
The IUPAC name of 2-aminoethylsulfanylmethyl(trifluoro)boranuide (CID 63704457) is 2-aminoethylsulfanylmethyl(trifluoro)boranuide.
What is the SMILES notation for 2-aminoethylsulfanylmethyl(trifluoro)boranuide?
The canonical SMILES for 2-aminoethylsulfanylmethyl(trifluoro)boranuide is NCCSC[B-](F)(F)F.
What is the InChIKey of 2-aminoethylsulfanylmethyl(trifluoro)boranuide?
The InChIKey is RJQIWRAYXIWKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8BF3NS/c5-4(6,7)3-9-2-1-8/h1-3,8H2/q-1.
What are the key properties of 2-aminoethylsulfanylmethyl(trifluoro)boranuide?
2-aminoethylsulfanylmethyl(trifluoro)boranuide has a molecular weight of 157.98 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethylsulfanylmethyl(trifluoro)boranuide is sourced from PubChem (CID 63704457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).