[amino(4,4,4-trifluorobutylsulfanyl)methylidene]-dimethylazanium

C7H14F3N2S+ — CID 134110620

IUPAC[amino(4,4,4-trifluorobutylsulfanyl)methylidene]-dimethylazanium
SMILESC[N+](C)=C(N)SCCCC(F)(F)F
InChIInChI=1S/C7H13F3N2S/c1-12(2)6(11)13-5-3-4-7(8,9)10/h11H,3-5H2,1-2H3/p+1
InChIKeyRDHYMJDCNDTVKA-UHFFFAOYSA-O
MW215.26 g/mol
LogP1.65
Rot. Bonds3

About [amino(4,4,4-trifluorobutylsulfanyl)methylidene]-dimethylazanium

[amino(4,4,4-trifluorobutylsulfanyl)methylidene]-dimethylazanium (PubChem CID 134110620) has the molecular formula C7H14F3N2S+ and a molecular weight of 215.26 g/mol. Its IUPAC name is [amino(4,4,4-trifluorobutylsulfanyl)methylidene]-dimethylazanium.

Molecular Properties

Compound Name[amino(4,4,4-trifluorobutylsulfanyl)methylidene]-dimethylazanium
PubChem CID134110620
Molecular FormulaC7H14F3N2S+
Molecular Weight215.26 g/mol
Exact Mass215.08
IUPAC Name[amino(4,4,4-trifluorobutylsulfanyl)methylidene]-dimethylazanium
SMILESC[N+](C)=C(N)SCCCC(F)(F)F
InChIInChI=1S/C7H13F3N2S/c1-12(2)6(11)13-5-3-4-7(8,9)10/h11H,3-5H2,1-2H3/p+1
InChIKeyRDHYMJDCNDTVKA-UHFFFAOYSA-O
XLogP1.65
TPSA29.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [amino(4,4,4-trifluorobutylsulfanyl)methylidene]-dimethylazanium?
The IUPAC name of [amino(4,4,4-trifluorobutylsulfanyl)methylidene]-dimethylazanium (CID 134110620) is [amino(4,4,4-trifluorobutylsulfanyl)methylidene]-dimethylazanium.
What is the SMILES notation for [amino(4,4,4-trifluorobutylsulfanyl)methylidene]-dimethylazanium?
The canonical SMILES for [amino(4,4,4-trifluorobutylsulfanyl)methylidene]-dimethylazanium is C[N+](C)=C(N)SCCCC(F)(F)F.
What is the InChIKey of [amino(4,4,4-trifluorobutylsulfanyl)methylidene]-dimethylazanium?
The InChIKey is RDHYMJDCNDTVKA-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H13F3N2S/c1-12(2)6(11)13-5-3-4-7(8,9)10/h11H,3-5H2,1-2H3/p+1.
What are the key properties of [amino(4,4,4-trifluorobutylsulfanyl)methylidene]-dimethylazanium?
[amino(4,4,4-trifluorobutylsulfanyl)methylidene]-dimethylazanium has a molecular weight of 215.26 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [amino(4,4,4-trifluorobutylsulfanyl)methylidene]-dimethylazanium is sourced from PubChem (CID 134110620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).