[2,6-difluoro-4-[2-(4-methylphenyl)ethynyl]phenyl] thiocyanate;ethane

C18H15F2NS — CID 145192915

IUPAC[2,6-difluoro-4-[2-(4-methylphenyl)ethynyl]phenyl] thiocyanate;ethane
SMILESCC.Cc1ccc(C#Cc2cc(F)c(SC#N)c(F)c2)cc1
InChIInChI=1S/C16H9F2NS.C2H6/c1-11-2-4-12(5-3-11)6-7-13-8-14(17)16(20-10-19)15(18)9-13;1-2/h2-5,8-9H,1H3;1-2H3
InChIKeyPQSUCBIOBUOLNR-UHFFFAOYSA-N
MW315.39 g/mol
LogP5.27
Rot. Bonds1

About [2,6-difluoro-4-[2-(4-methylphenyl)ethynyl]phenyl] thiocyanate;ethane

[2,6-difluoro-4-[2-(4-methylphenyl)ethynyl]phenyl] thiocyanate;ethane (PubChem CID 145192915) has the molecular formula C18H15F2NS and a molecular weight of 315.39 g/mol. Its IUPAC name is [2,6-difluoro-4-[2-(4-methylphenyl)ethynyl]phenyl] thiocyanate;ethane.

Molecular Properties

Compound Name[2,6-difluoro-4-[2-(4-methylphenyl)ethynyl]phenyl] thiocyanate;ethane
PubChem CID145192915
Molecular FormulaC18H15F2NS
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name[2,6-difluoro-4-[2-(4-methylphenyl)ethynyl]phenyl] thiocyanate;ethane
SMILESCC.Cc1ccc(C#Cc2cc(F)c(SC#N)c(F)c2)cc1
InChIInChI=1S/C16H9F2NS.C2H6/c1-11-2-4-12(5-3-11)6-7-13-8-14(17)16(20-10-19)15(18)9-13;1-2/h2-5,8-9H,1H3;1-2H3
InChIKeyPQSUCBIOBUOLNR-UHFFFAOYSA-N
XLogP5.27
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.39
LogP ≤ 55.27
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-phenylethynyl)phenyl] thiocyanate
CID 126684326
[4-[2-(4-butylsulfanylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate;ethane
CID 145339495
[4-[2-(3,5-diethylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate
CID 138486950
[2,6-difluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl] thiocyanate
CID 126575236
[2,6-difluoro-4-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]phenyl] thiocyanate
CID 146262167
[4-[2-(2-cyclopropyl-3-fluoro-4-methylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate
CID 142543758
[2,6-difluoro-4-[4-[2-(4-pentylphenyl)ethynyl]phenyl]phenyl] thiocyanate
CID 167217603
1-chloro-2-fluoro-4-[2-(4-methylphenyl)ethynyl]benzene
CID 146002871
[4-[2-[3-ethyl-4-[4-(trifluoromethoxy)phenyl]phenyl]ethynyl]-2,6-difluorophenyl] thiocyanate
CID 155260835
1-[2-(3,5-difluoro-4-methylphenyl)ethynyl]-2,5-dimethyl-4-[2-(4-methylphenyl)ethynyl]benzene
CID 21359640
1,3-dimethyl-5-[2-(4-methylphenyl)ethynyl]benzene
CID 15317762
1-chloro-3-fluoro-5-[2-(4-methylphenyl)ethynyl]benzene
CID 146002851

Frequently Asked Questions

What is the IUPAC name of [2,6-difluoro-4-[2-(4-methylphenyl)ethynyl]phenyl] thiocyanate;ethane?
The IUPAC name of [2,6-difluoro-4-[2-(4-methylphenyl)ethynyl]phenyl] thiocyanate;ethane (CID 145192915) is [2,6-difluoro-4-[2-(4-methylphenyl)ethynyl]phenyl] thiocyanate;ethane.
What is the SMILES notation for [2,6-difluoro-4-[2-(4-methylphenyl)ethynyl]phenyl] thiocyanate;ethane?
The canonical SMILES for [2,6-difluoro-4-[2-(4-methylphenyl)ethynyl]phenyl] thiocyanate;ethane is CC.Cc1ccc(C#Cc2cc(F)c(SC#N)c(F)c2)cc1.
What is the InChIKey of [2,6-difluoro-4-[2-(4-methylphenyl)ethynyl]phenyl] thiocyanate;ethane?
The InChIKey is PQSUCBIOBUOLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F2NS.C2H6/c1-11-2-4-12(5-3-11)6-7-13-8-14(17)16(20-10-19)15(18)9-13;1-2/h2-5,8-9H,1H3;1-2H3.
What are the key properties of [2,6-difluoro-4-[2-(4-methylphenyl)ethynyl]phenyl] thiocyanate;ethane?
[2,6-difluoro-4-[2-(4-methylphenyl)ethynyl]phenyl] thiocyanate;ethane has a molecular weight of 315.39 g/mol, XLogP of 5.27, 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-(4-methylphenyl)ethynyl]phenyl] thiocyanate;ethane is sourced from PubChem (CID 145192915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).