4-(pentafluoro-λ6-sulfanyl)cyclohexa-1,3,5-trien-1-amine

C6H5F5NS+ — CID 166441360

IUPAC4-(pentafluoro-λ6-sulfanyl)cyclohexa-1,3,5-trien-1-amine
SMILESNC1=C[C+]=C(S(F)(F)(F)(F)F)C=C1
InChIInChI=1S/C6H5F5NS/c7-13(8,9,10,11)6-3-1-5(12)2-4-6/h1-3H,12H2/q+1
InChIKeySVWLLZRIJNUKHO-UHFFFAOYSA-N
MW218.17 g/mol
LogP3.38
Rot. Bonds1

About 4-(pentafluoro-λ6-sulfanyl)cyclohexa-1,3,5-trien-1-amine

4-(pentafluoro-λ6-sulfanyl)cyclohexa-1,3,5-trien-1-amine (PubChem CID 166441360) has the molecular formula C6H5F5NS+ and a molecular weight of 218.17 g/mol. Its IUPAC name is 4-(pentafluoro-λ6-sulfanyl)cyclohexa-1,3,5-trien-1-amine.

Molecular Properties

Compound Name4-(pentafluoro-λ6-sulfanyl)cyclohexa-1,3,5-trien-1-amine
PubChem CID166441360
Molecular FormulaC6H5F5NS+
Molecular Weight218.17 g/mol
Exact Mass218.01
IUPAC Name4-(pentafluoro-λ6-sulfanyl)cyclohexa-1,3,5-trien-1-amine
SMILESNC1=C[C+]=C(S(F)(F)(F)(F)F)C=C1
InChIInChI=1S/C6H5F5NS/c7-13(8,9,10,11)6-3-1-5(12)2-4-6/h1-3H,12H2/q+1
InChIKeySVWLLZRIJNUKHO-UHFFFAOYSA-N
XLogP3.38
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.17
LogP ≤ 53.38
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 4-(pentafluoro-λ6-sulfanyl)cyclohexa-1,3,5-trien-1-amine?
The IUPAC name of 4-(pentafluoro-λ6-sulfanyl)cyclohexa-1,3,5-trien-1-amine (CID 166441360) is 4-(pentafluoro-λ6-sulfanyl)cyclohexa-1,3,5-trien-1-amine.
What is the SMILES notation for 4-(pentafluoro-λ6-sulfanyl)cyclohexa-1,3,5-trien-1-amine?
The canonical SMILES for 4-(pentafluoro-λ6-sulfanyl)cyclohexa-1,3,5-trien-1-amine is NC1=C[C+]=C(S(F)(F)(F)(F)F)C=C1.
What is the InChIKey of 4-(pentafluoro-λ6-sulfanyl)cyclohexa-1,3,5-trien-1-amine?
The InChIKey is SVWLLZRIJNUKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F5NS/c7-13(8,9,10,11)6-3-1-5(12)2-4-6/h1-3H,12H2/q+1.
What are the key properties of 4-(pentafluoro-λ6-sulfanyl)cyclohexa-1,3,5-trien-1-amine?
4-(pentafluoro-λ6-sulfanyl)cyclohexa-1,3,5-trien-1-amine has a molecular weight of 218.17 g/mol, XLogP of 3.38, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pentafluoro-λ6-sulfanyl)cyclohexa-1,3,5-trien-1-amine is sourced from PubChem (CID 166441360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).