[4-[2-(2-cyclopropyl-3-fluoro-4-pentylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate

C23H20F3NS — CID 138486987

IUPAC[4-[2-(2-cyclopropyl-3-fluoro-4-pentylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate
SMILESCCCCCc1ccc(C#Cc2cc(F)c(SC#N)c(F)c2)c(C2CC2)c1F
InChIInChI=1S/C23H20F3NS/c1-2-3-4-5-18-11-10-16(21(22(18)26)17-8-9-17)7-6-15-12-19(24)23(28-14-27)20(25)13-15/h10-13,17H,2-5,8-9H2,1H3
InChIKeyJPYKQYFGTKSEQZ-UHFFFAOYSA-N
MW399.48 g/mol
LogP6.69
Rot. Bonds6

About [4-[2-(2-cyclopropyl-3-fluoro-4-pentylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate

[4-[2-(2-cyclopropyl-3-fluoro-4-pentylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate (PubChem CID 138486987) has the molecular formula C23H20F3NS and a molecular weight of 399.48 g/mol. Its IUPAC name is [4-[2-(2-cyclopropyl-3-fluoro-4-pentylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate.

Molecular Properties

Compound Name[4-[2-(2-cyclopropyl-3-fluoro-4-pentylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate
PubChem CID138486987
Molecular FormulaC23H20F3NS
Molecular Weight399.48 g/mol
Exact Mass399.13
IUPAC Name[4-[2-(2-cyclopropyl-3-fluoro-4-pentylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate
SMILESCCCCCc1ccc(C#Cc2cc(F)c(SC#N)c(F)c2)c(C2CC2)c1F
InChIInChI=1S/C23H20F3NS/c1-2-3-4-5-18-11-10-16(21(22(18)26)17-8-9-17)7-6-15-12-19(24)23(28-14-27)20(25)13-15/h10-13,17H,2-5,8-9H2,1H3
InChIKeyJPYKQYFGTKSEQZ-UHFFFAOYSA-N
XLogP6.69
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.48
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[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
[2,6-difluoro-4-[4-[2-(4-pentylphenyl)ethynyl]phenyl]phenyl] thiocyanate
CID 167217603
[4-[2-(4-butylsulfanylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate;ethane
CID 145339495
[2,6-difluoro-4-(2-phenylethynyl)phenyl] thiocyanate
CID 126684326
[4-[2-[4-[2-(1,3-difluoro-6-pentyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethynyl]phenyl]ethynyl]-2,6-difluorophenyl] thiocyanate
CID 174156983
2-fluoro-4-[2-[3-fluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-1-pentylbenzene
CID 22112294
2-fluoro-1-[2-(3-fluoro-4-pentylphenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]benzene
CID 22112482
4-[2-[4-(4-but-2-ynylcyclohexyl)phenyl]ethynyl]-2-fluoro-1-pentylbenzene
CID 18939963
[4-[2-(3,5-diethylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate
CID 138486950
1-butyl-2-fluoro-4-[2-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112243
[2,6-difluoro-4-[2-(4-methylphenyl)ethynyl]phenyl] thiocyanate;ethane
CID 145192915

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2-cyclopropyl-3-fluoro-4-pentylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate?
The IUPAC name of [4-[2-(2-cyclopropyl-3-fluoro-4-pentylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate (CID 138486987) is [4-[2-(2-cyclopropyl-3-fluoro-4-pentylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate.
What is the SMILES notation for [4-[2-(2-cyclopropyl-3-fluoro-4-pentylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate?
The canonical SMILES for [4-[2-(2-cyclopropyl-3-fluoro-4-pentylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate is CCCCCc1ccc(C#Cc2cc(F)c(SC#N)c(F)c2)c(C2CC2)c1F.
What is the InChIKey of [4-[2-(2-cyclopropyl-3-fluoro-4-pentylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate?
The InChIKey is JPYKQYFGTKSEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3NS/c1-2-3-4-5-18-11-10-16(21(22(18)26)17-8-9-17)7-6-15-12-19(24)23(28-14-27)20(25)13-15/h10-13,17H,2-5,8-9H2,1H3.
What are the key properties of [4-[2-(2-cyclopropyl-3-fluoro-4-pentylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate?
[4-[2-(2-cyclopropyl-3-fluoro-4-pentylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate has a molecular weight of 399.48 g/mol, XLogP of 6.69, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2-cyclopropyl-3-fluoro-4-pentylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate is sourced from PubChem (CID 138486987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).