2-benzylsulfanylethanamine;2,2,2-trifluoroacetic acid

C11H14F3NO2S — CID 86088843

IUPAC2-benzylsulfanylethanamine;2,2,2-trifluoroacetic acid
SMILESNCCSCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H13NS.C2HF3O2/c10-6-7-11-8-9-4-2-1-3-5-9;3-2(4,5)1(6)7/h1-5H,6-8,10H2;(H,6,7)
InChIKeyGKUZAUKRUMPXND-UHFFFAOYSA-N
MW281.30 g/mol
LogP2.51
Rot. Bonds4

About 2-benzylsulfanylethanamine;2,2,2-trifluoroacetic acid

2-benzylsulfanylethanamine;2,2,2-trifluoroacetic acid (PubChem CID 86088843) has the molecular formula C11H14F3NO2S and a molecular weight of 281.30 g/mol. Its IUPAC name is 2-benzylsulfanylethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-benzylsulfanylethanamine;2,2,2-trifluoroacetic acid
PubChem CID86088843
Molecular FormulaC11H14F3NO2S
Molecular Weight281.30 g/mol
Exact Mass281.07
IUPAC Name2-benzylsulfanylethanamine;2,2,2-trifluoroacetic acid
SMILESNCCSCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H13NS.C2HF3O2/c10-6-7-11-8-9-4-2-1-3-5-9;3-2(4,5)1(6)7/h1-5H,6-8,10H2;(H,6,7)
InChIKeyGKUZAUKRUMPXND-UHFFFAOYSA-N
XLogP2.51
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanylethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-benzylsulfanylethanamine;2,2,2-trifluoroacetic acid (CID 86088843) is 2-benzylsulfanylethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-benzylsulfanylethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-benzylsulfanylethanamine;2,2,2-trifluoroacetic acid is NCCSCc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-benzylsulfanylethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is GKUZAUKRUMPXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS.C2HF3O2/c10-6-7-11-8-9-4-2-1-3-5-9;3-2(4,5)1(6)7/h1-5H,6-8,10H2;(H,6,7).
What are the key properties of 2-benzylsulfanylethanamine;2,2,2-trifluoroacetic acid?
2-benzylsulfanylethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 281.30 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanylethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86088843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).