[5-[2-(trifluoromethylsulfanyl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine

C6H8F3N3OS2 — CID 102630215

IUPAC[5-[2-(trifluoromethylsulfanyl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine
SMILESNCc1nnc(SCCSC(F)(F)F)o1
InChIInChI=1S/C6H8F3N3OS2/c7-6(8,9)15-2-1-14-5-12-11-4(3-10)13-5/h1-3,10H2
InChIKeyFZKOBXGBMSHUSD-UHFFFAOYSA-N
MW259.28 g/mol
LogP1.87
Rot. Bonds5

About [5-[2-(trifluoromethylsulfanyl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine

[5-[2-(trifluoromethylsulfanyl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine (PubChem CID 102630215) has the molecular formula C6H8F3N3OS2 and a molecular weight of 259.28 g/mol. Its IUPAC name is [5-[2-(trifluoromethylsulfanyl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine.

Molecular Properties

Compound Name[5-[2-(trifluoromethylsulfanyl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine
PubChem CID102630215
Molecular FormulaC6H8F3N3OS2
Molecular Weight259.28 g/mol
Exact Mass259.01
IUPAC Name[5-[2-(trifluoromethylsulfanyl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine
SMILESNCc1nnc(SCCSC(F)(F)F)o1
InChIInChI=1S/C6H8F3N3OS2/c7-6(8,9)15-2-1-14-5-12-11-4(3-10)13-5/h1-3,10H2
InChIKeyFZKOBXGBMSHUSD-UHFFFAOYSA-N
XLogP1.87
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [5-[2-(trifluoromethylsulfanyl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine?
The IUPAC name of [5-[2-(trifluoromethylsulfanyl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine (CID 102630215) is [5-[2-(trifluoromethylsulfanyl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine.
What is the SMILES notation for [5-[2-(trifluoromethylsulfanyl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine?
The canonical SMILES for [5-[2-(trifluoromethylsulfanyl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine is NCc1nnc(SCCSC(F)(F)F)o1.
What is the InChIKey of [5-[2-(trifluoromethylsulfanyl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine?
The InChIKey is FZKOBXGBMSHUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3N3OS2/c7-6(8,9)15-2-1-14-5-12-11-4(3-10)13-5/h1-3,10H2.
What are the key properties of [5-[2-(trifluoromethylsulfanyl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine?
[5-[2-(trifluoromethylsulfanyl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine has a molecular weight of 259.28 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(trifluoromethylsulfanyl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine is sourced from PubChem (CID 102630215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).