3-ethylsulfanyl-4,4-difluoro-1-methanidylpiperidin-1-ium

C8H15F2NS — CID 147896098

IUPAC3-ethylsulfanyl-4,4-difluoro-1-methanidylpiperidin-1-ium
SMILES[CH2-][NH+]1CCC(F)(F)C(SCC)C1
InChIInChI=1S/C8H15F2NS/c1-3-12-7-6-11(2)5-4-8(7,9)10/h7,11H,2-6H2,1H3
InChIKeyIDIHXPOFPROCFA-UHFFFAOYSA-N
MW195.28 g/mol
LogP0.82
Rot. Bonds2

About 3-ethylsulfanyl-4,4-difluoro-1-methanidylpiperidin-1-ium

3-ethylsulfanyl-4,4-difluoro-1-methanidylpiperidin-1-ium (PubChem CID 147896098) has the molecular formula C8H15F2NS and a molecular weight of 195.28 g/mol. Its IUPAC name is 3-ethylsulfanyl-4,4-difluoro-1-methanidylpiperidin-1-ium.

Molecular Properties

Compound Name3-ethylsulfanyl-4,4-difluoro-1-methanidylpiperidin-1-ium
PubChem CID147896098
Molecular FormulaC8H15F2NS
Molecular Weight195.28 g/mol
Exact Mass195.09
IUPAC Name3-ethylsulfanyl-4,4-difluoro-1-methanidylpiperidin-1-ium
SMILES[CH2-][NH+]1CCC(F)(F)C(SCC)C1
InChIInChI=1S/C8H15F2NS/c1-3-12-7-6-11(2)5-4-8(7,9)10/h7,11H,2-6H2,1H3
InChIKeyIDIHXPOFPROCFA-UHFFFAOYSA-N
XLogP0.82
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.28
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-4,4-difluoro-1-methanidylpiperidin-1-ium?
The IUPAC name of 3-ethylsulfanyl-4,4-difluoro-1-methanidylpiperidin-1-ium (CID 147896098) is 3-ethylsulfanyl-4,4-difluoro-1-methanidylpiperidin-1-ium.
What is the SMILES notation for 3-ethylsulfanyl-4,4-difluoro-1-methanidylpiperidin-1-ium?
The canonical SMILES for 3-ethylsulfanyl-4,4-difluoro-1-methanidylpiperidin-1-ium is [CH2-][NH+]1CCC(F)(F)C(SCC)C1.
What is the InChIKey of 3-ethylsulfanyl-4,4-difluoro-1-methanidylpiperidin-1-ium?
The InChIKey is IDIHXPOFPROCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F2NS/c1-3-12-7-6-11(2)5-4-8(7,9)10/h7,11H,2-6H2,1H3.
What are the key properties of 3-ethylsulfanyl-4,4-difluoro-1-methanidylpiperidin-1-ium?
3-ethylsulfanyl-4,4-difluoro-1-methanidylpiperidin-1-ium has a molecular weight of 195.28 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-4,4-difluoro-1-methanidylpiperidin-1-ium is sourced from PubChem (CID 147896098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).