3-aminobutylsulfanylmethyl(trifluoro)boranuide

C5H12BF3NS- — CID 66233711

IUPAC3-aminobutylsulfanylmethyl(trifluoro)boranuide
SMILESCC(N)CCSC[B-](F)(F)F
InChIInChI=1S/C5H12BF3NS/c1-5(10)2-3-11-4-6(7,8)9/h5H,2-4,10H2,1H3/q-1
InChIKeyAMZDTFFNMSODRW-UHFFFAOYSA-N
MW186.03 g/mol
LogP1.84
Rot. Bonds5

About 3-aminobutylsulfanylmethyl(trifluoro)boranuide

3-aminobutylsulfanylmethyl(trifluoro)boranuide (PubChem CID 66233711) has the molecular formula C5H12BF3NS- and a molecular weight of 186.03 g/mol. Its IUPAC name is 3-aminobutylsulfanylmethyl(trifluoro)boranuide.

Molecular Properties

Compound Name3-aminobutylsulfanylmethyl(trifluoro)boranuide
PubChem CID66233711
Molecular FormulaC5H12BF3NS-
Molecular Weight186.03 g/mol
Exact Mass186.07
IUPAC Name3-aminobutylsulfanylmethyl(trifluoro)boranuide
SMILESCC(N)CCSC[B-](F)(F)F
InChIInChI=1S/C5H12BF3NS/c1-5(10)2-3-11-4-6(7,8)9/h5H,2-4,10H2,1H3/q-1
InChIKeyAMZDTFFNMSODRW-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': '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 3-aminobutylsulfanylmethyl(trifluoro)boranuide?
The IUPAC name of 3-aminobutylsulfanylmethyl(trifluoro)boranuide (CID 66233711) is 3-aminobutylsulfanylmethyl(trifluoro)boranuide.
What is the SMILES notation for 3-aminobutylsulfanylmethyl(trifluoro)boranuide?
The canonical SMILES for 3-aminobutylsulfanylmethyl(trifluoro)boranuide is CC(N)CCSC[B-](F)(F)F.
What is the InChIKey of 3-aminobutylsulfanylmethyl(trifluoro)boranuide?
The InChIKey is AMZDTFFNMSODRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12BF3NS/c1-5(10)2-3-11-4-6(7,8)9/h5H,2-4,10H2,1H3/q-1.
What are the key properties of 3-aminobutylsulfanylmethyl(trifluoro)boranuide?
3-aminobutylsulfanylmethyl(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 3-aminobutylsulfanylmethyl(trifluoro)boranuide is sourced from PubChem (CID 66233711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).