[2,6-difluoro-4-(2-phenylethynyl)phenyl] thiocyanate

C15H7F2NS — CID 126684326

IUPAC[2,6-difluoro-4-(2-phenylethynyl)phenyl] thiocyanate
SMILESN#CSc1c(F)cc(C#Cc2ccccc2)cc1F
InChIInChI=1S/C15H7F2NS/c16-13-8-12(9-14(17)15(13)19-10-18)7-6-11-4-2-1-3-5-11/h1-5,8-9H
InChIKeyYHGMFTQMKYSBJV-UHFFFAOYSA-N
MW271.29 g/mol
LogP3.94
Rot. Bonds1

About [2,6-difluoro-4-(2-phenylethynyl)phenyl] thiocyanate

[2,6-difluoro-4-(2-phenylethynyl)phenyl] thiocyanate (PubChem CID 126684326) has the molecular formula C15H7F2NS and a molecular weight of 271.29 g/mol. Its IUPAC name is [2,6-difluoro-4-(2-phenylethynyl)phenyl] thiocyanate.

Molecular Properties

Compound Name[2,6-difluoro-4-(2-phenylethynyl)phenyl] thiocyanate
PubChem CID126684326
Molecular FormulaC15H7F2NS
Molecular Weight271.29 g/mol
Exact Mass271.03
IUPAC Name[2,6-difluoro-4-(2-phenylethynyl)phenyl] thiocyanate
SMILESN#CSc1c(F)cc(C#Cc2ccccc2)cc1F
InChIInChI=1S/C15H7F2NS/c16-13-8-12(9-14(17)15(13)19-10-18)7-6-11-4-2-1-3-5-11/h1-5,8-9H
InChIKeyYHGMFTQMKYSBJV-UHFFFAOYSA-N
XLogP3.94
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2,6-difluoro-4-[2-(4-methylphenyl)ethynyl]phenyl] thiocyanate;ethane
CID 145192915
[4-[2-(3,5-diethylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate
CID 138486950
[4-[2-(2-cyclopropyl-3-fluoro-4-methylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate
CID 142543758
[2,6-difluoro-4-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]phenyl] thiocyanate
CID 146262167
[4-[2-(4-butylsulfanylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate;ethane
CID 145339495
[3,5-difluoro-4-[2-(4-phenylphenyl)ethynyl]phenyl] thiocyanate
CID 177335881
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
[4-[2-(2-cyclopropyl-3-fluoro-4-pentylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate
CID 138486987
2-fluoro-4-(2-phenylethynyl)aniline
CID 68753540
2-phenylethynylbenzene;hydrofluoride
CID 158259923
2-phenylethynylbenzene;dihydrochloride
CID 174927104
[2,6-difluoro-4-[4-[2-(4-pentylphenyl)ethynyl]phenyl]phenyl] thiocyanate
CID 167217603

Frequently Asked Questions

What is the IUPAC name of [2,6-difluoro-4-(2-phenylethynyl)phenyl] thiocyanate?
The IUPAC name of [2,6-difluoro-4-(2-phenylethynyl)phenyl] thiocyanate (CID 126684326) is [2,6-difluoro-4-(2-phenylethynyl)phenyl] thiocyanate.
What is the SMILES notation for [2,6-difluoro-4-(2-phenylethynyl)phenyl] thiocyanate?
The canonical SMILES for [2,6-difluoro-4-(2-phenylethynyl)phenyl] thiocyanate is N#CSc1c(F)cc(C#Cc2ccccc2)cc1F.
What is the InChIKey of [2,6-difluoro-4-(2-phenylethynyl)phenyl] thiocyanate?
The InChIKey is YHGMFTQMKYSBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7F2NS/c16-13-8-12(9-14(17)15(13)19-10-18)7-6-11-4-2-1-3-5-11/h1-5,8-9H.
What are the key properties of [2,6-difluoro-4-(2-phenylethynyl)phenyl] thiocyanate?
[2,6-difluoro-4-(2-phenylethynyl)phenyl] thiocyanate has a molecular weight of 271.29 g/mol, XLogP of 3.94, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-difluoro-4-(2-phenylethynyl)phenyl] thiocyanate is sourced from PubChem (CID 126684326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).