[2-fluoro-4-(1-fluoroethenyl)cyclohexa-1,3-dien-1-yl] thiocyanate

C9H7F2NS — CID 134480081

IUPAC[2-fluoro-4-(1-fluoroethenyl)cyclohexa-1,3-dien-1-yl] thiocyanate
SMILESC=C(F)C1=CC(F)=C(SC#N)CC1
InChIInChI=1S/C9H7F2NS/c1-6(10)7-2-3-9(13-5-12)8(11)4-7/h4H,1-3H2
InChIKeyYKMXROWJFOAAFC-UHFFFAOYSA-N
MW199.22 g/mol
LogP3.59
Rot. Bonds2

About [2-fluoro-4-(1-fluoroethenyl)cyclohexa-1,3-dien-1-yl] thiocyanate

[2-fluoro-4-(1-fluoroethenyl)cyclohexa-1,3-dien-1-yl] thiocyanate (PubChem CID 134480081) has the molecular formula C9H7F2NS and a molecular weight of 199.22 g/mol. Its IUPAC name is [2-fluoro-4-(1-fluoroethenyl)cyclohexa-1,3-dien-1-yl] thiocyanate.

Molecular Properties

Compound Name[2-fluoro-4-(1-fluoroethenyl)cyclohexa-1,3-dien-1-yl] thiocyanate
PubChem CID134480081
Molecular FormulaC9H7F2NS
Molecular Weight199.22 g/mol
Exact Mass199.03
IUPAC Name[2-fluoro-4-(1-fluoroethenyl)cyclohexa-1,3-dien-1-yl] thiocyanate
SMILESC=C(F)C1=CC(F)=C(SC#N)CC1
InChIInChI=1S/C9H7F2NS/c1-6(10)7-2-3-9(13-5-12)8(11)4-7/h4H,1-3H2
InChIKeyYKMXROWJFOAAFC-UHFFFAOYSA-N
XLogP3.59
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.22
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-(1-fluoroethenyl)cyclohexa-1,3-dien-1-yl] thiocyanate?
The IUPAC name of [2-fluoro-4-(1-fluoroethenyl)cyclohexa-1,3-dien-1-yl] thiocyanate (CID 134480081) is [2-fluoro-4-(1-fluoroethenyl)cyclohexa-1,3-dien-1-yl] thiocyanate.
What is the SMILES notation for [2-fluoro-4-(1-fluoroethenyl)cyclohexa-1,3-dien-1-yl] thiocyanate?
The canonical SMILES for [2-fluoro-4-(1-fluoroethenyl)cyclohexa-1,3-dien-1-yl] thiocyanate is C=C(F)C1=CC(F)=C(SC#N)CC1.
What is the InChIKey of [2-fluoro-4-(1-fluoroethenyl)cyclohexa-1,3-dien-1-yl] thiocyanate?
The InChIKey is YKMXROWJFOAAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2NS/c1-6(10)7-2-3-9(13-5-12)8(11)4-7/h4H,1-3H2.
What are the key properties of [2-fluoro-4-(1-fluoroethenyl)cyclohexa-1,3-dien-1-yl] thiocyanate?
[2-fluoro-4-(1-fluoroethenyl)cyclohexa-1,3-dien-1-yl] thiocyanate has a molecular weight of 199.22 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-(1-fluoroethenyl)cyclohexa-1,3-dien-1-yl] thiocyanate is sourced from PubChem (CID 134480081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).