potassium N-cyano-1-(3,4,4-trifluorobut-3-enylsulfanyl)methanimidothioate

C6H4F3KN2S2 — CID 23712022

IUPACpotassium N-cyano-1-(3,4,4-trifluorobut-3-enylsulfanyl)methanimidothioate
SMILESN#C/N=C(\[S-])SCCC(F)=C(F)F.[K+]
InChIInChI=1S/C6H5F3N2S2.K/c7-4(5(8)9)1-2-13-6(12)11-3-10;/h1-2H2,(H,11,12);/q;+1/p-1
InChIKeyHXNFOPXXYLOKMP-UHFFFAOYSA-M
MW264.34 g/mol
LogP-0.42
Rot. Bonds3

About potassium N-cyano-1-(3,4,4-trifluorobut-3-enylsulfanyl)methanimidothioate

potassium N-cyano-1-(3,4,4-trifluorobut-3-enylsulfanyl)methanimidothioate (PubChem CID 23712022) has the molecular formula C6H4F3KN2S2 and a molecular weight of 264.34 g/mol. Its IUPAC name is potassium N-cyano-1-(3,4,4-trifluorobut-3-enylsulfanyl)methanimidothioate.

Molecular Properties

Compound Namepotassium N-cyano-1-(3,4,4-trifluorobut-3-enylsulfanyl)methanimidothioate
PubChem CID23712022
Molecular FormulaC6H4F3KN2S2
Molecular Weight264.34 g/mol
Exact Mass263.94
IUPAC Namepotassium N-cyano-1-(3,4,4-trifluorobut-3-enylsulfanyl)methanimidothioate
SMILESN#C/N=C(\[S-])SCCC(F)=C(F)F.[K+]
InChIInChI=1S/C6H5F3N2S2.K/c7-4(5(8)9)1-2-13-6(12)11-3-10;/h1-2H2,(H,11,12);/q;+1/p-1
InChIKeyHXNFOPXXYLOKMP-UHFFFAOYSA-M
XLogP-0.42
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.34
LogP ≤ 5-0.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of potassium N-cyano-1-(3,4,4-trifluorobut-3-enylsulfanyl)methanimidothioate?
The IUPAC name of potassium N-cyano-1-(3,4,4-trifluorobut-3-enylsulfanyl)methanimidothioate (CID 23712022) is potassium N-cyano-1-(3,4,4-trifluorobut-3-enylsulfanyl)methanimidothioate.
What is the SMILES notation for potassium N-cyano-1-(3,4,4-trifluorobut-3-enylsulfanyl)methanimidothioate?
The canonical SMILES for potassium N-cyano-1-(3,4,4-trifluorobut-3-enylsulfanyl)methanimidothioate is N#C/N=C(\[S-])SCCC(F)=C(F)F.[K+].
What is the InChIKey of potassium N-cyano-1-(3,4,4-trifluorobut-3-enylsulfanyl)methanimidothioate?
The InChIKey is HXNFOPXXYLOKMP-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H5F3N2S2.K/c7-4(5(8)9)1-2-13-6(12)11-3-10;/h1-2H2,(H,11,12);/q;+1/p-1.
What are the key properties of potassium N-cyano-1-(3,4,4-trifluorobut-3-enylsulfanyl)methanimidothioate?
potassium N-cyano-1-(3,4,4-trifluorobut-3-enylsulfanyl)methanimidothioate has a molecular weight of 264.34 g/mol, XLogP of -0.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium N-cyano-1-(3,4,4-trifluorobut-3-enylsulfanyl)methanimidothioate is sourced from PubChem (CID 23712022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).