[4-[2-(3,5-diethylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate

C19H15F2NS — CID 138486950

IUPAC[4-[2-(3,5-diethylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate
SMILESCCc1cc(C#Cc2cc(F)c(SC#N)c(F)c2)cc(CC)c1
InChIInChI=1S/C19H15F2NS/c1-3-13-7-14(4-2)9-15(8-13)5-6-16-10-17(20)19(23-12-22)18(21)11-16/h7-11H,3-4H2,1-2H3
InChIKeyOWGVRLGYSMNAMZ-UHFFFAOYSA-N
MW327.40 g/mol
LogP5.06
Rot. Bonds3

About [4-[2-(3,5-diethylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate

[4-[2-(3,5-diethylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate (PubChem CID 138486950) has the molecular formula C19H15F2NS and a molecular weight of 327.40 g/mol. Its IUPAC name is [4-[2-(3,5-diethylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate.

Molecular Properties

Compound Name[4-[2-(3,5-diethylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate
PubChem CID138486950
Molecular FormulaC19H15F2NS
Molecular Weight327.40 g/mol
Exact Mass327.09
IUPAC Name[4-[2-(3,5-diethylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate
SMILESCCc1cc(C#Cc2cc(F)c(SC#N)c(F)c2)cc(CC)c1
InChIInChI=1S/C19H15F2NS/c1-3-13-7-14(4-2)9-15(8-13)5-6-16-10-17(20)19(23-12-22)18(21)11-16/h7-11H,3-4H2,1-2H3
InChIKeyOWGVRLGYSMNAMZ-UHFFFAOYSA-N
XLogP5.06
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.40
LogP ≤ 55.06
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
[2,6-difluoro-4-[2-(4-methylphenyl)ethynyl]phenyl] thiocyanate;ethane
CID 145192915
[4-[2-(4-butylsulfanylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate;ethane
CID 145339495
[4-(3-ethylphenyl)-2,6-difluorophenyl] thiocyanate
CID 146341320
[4-[2-[3-ethyl-4-[4-(trifluoromethoxy)phenyl]phenyl]ethynyl]-2,6-difluorophenyl] thiocyanate
CID 155260835
[2,6-difluoro-4-[4-[2-(4-pentylphenyl)ethynyl]phenyl]phenyl] thiocyanate
CID 167217603
[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
[4-[2-(2-cyclopropyl-3-fluoro-4-pentylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate
CID 138486987
[2,6-difluoro-4-[2-[2-methyl-4-[4-(2-methylbutyl)cyclohexyl]cyclohexen-1-yl]ethynyl]phenyl] thiocyanate
CID 174197785
2-(3-ethyl-5-fluorophenyl)acetonitrile
CID 84764635
[4-[2-[4-[4-(cyclopentylmethyl)cyclohexyl]-2-methylcyclohexen-1-yl]ethynyl]-2,6-difluorophenyl] thiocyanate
CID 174197775

Frequently Asked Questions

What is the IUPAC name of [4-[2-(3,5-diethylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate?
The IUPAC name of [4-[2-(3,5-diethylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate (CID 138486950) is [4-[2-(3,5-diethylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate.
What is the SMILES notation for [4-[2-(3,5-diethylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate?
The canonical SMILES for [4-[2-(3,5-diethylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate is CCc1cc(C#Cc2cc(F)c(SC#N)c(F)c2)cc(CC)c1.
What is the InChIKey of [4-[2-(3,5-diethylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate?
The InChIKey is OWGVRLGYSMNAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2NS/c1-3-13-7-14(4-2)9-15(8-13)5-6-16-10-17(20)19(23-12-22)18(21)11-16/h7-11H,3-4H2,1-2H3.
What are the key properties of [4-[2-(3,5-diethylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate?
[4-[2-(3,5-diethylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate has a molecular weight of 327.40 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3,5-diethylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate is sourced from PubChem (CID 138486950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).