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

C22H19F2NS — CID 146262167

IUPAC[2,6-difluoro-4-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]phenyl] thiocyanate
SMILESCC1CCC(c2ccc(C#Cc3cc(F)c(SC#N)c(F)c3)cc2)CC1
InChIInChI=1S/C22H19F2NS/c1-15-2-8-18(9-3-15)19-10-6-16(7-11-19)4-5-17-12-20(23)22(26-14-25)21(24)13-17/h6-7,10-13,15,18H,2-3,8-9H2,1H3
InChIKeyXVVGEMMODLGULC-UHFFFAOYSA-N
MW367.46 g/mol
LogP6.23
Rot. Bonds2

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

[2,6-difluoro-4-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]phenyl] thiocyanate (PubChem CID 146262167) has the molecular formula C22H19F2NS and a molecular weight of 367.46 g/mol. Its IUPAC name is [2,6-difluoro-4-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]phenyl] thiocyanate.

Molecular Properties

Compound Name[2,6-difluoro-4-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]phenyl] thiocyanate
PubChem CID146262167
Molecular FormulaC22H19F2NS
Molecular Weight367.46 g/mol
Exact Mass367.12
IUPAC Name[2,6-difluoro-4-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]phenyl] thiocyanate
SMILESCC1CCC(c2ccc(C#Cc3cc(F)c(SC#N)c(F)c3)cc2)CC1
InChIInChI=1S/C22H19F2NS/c1-15-2-8-18(9-3-15)19-10-6-16(7-11-19)4-5-17-12-20(23)22(26-14-25)21(24)13-17/h6-7,10-13,15,18H,2-3,8-9H2,1H3
InChIKeyXVVGEMMODLGULC-UHFFFAOYSA-N
XLogP6.23
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.46
LogP ≤ 56.23
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

4-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]benzonitrile
CID 59875355
[2,6-difluoro-4-[2-(4-methylphenyl)ethynyl]phenyl] thiocyanate;ethane
CID 145192915
[4-[2-(2-cyclopropyl-3-fluoro-4-methylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate
CID 142543758
[2,6-difluoro-4-(2-phenylethynyl)phenyl] thiocyanate
CID 126684326
4-(4-methylcyclohexyl)benzonitrile
CID 18464047
[4-[2-(2-cyclopropyl-3-fluoro-4-pentylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate
CID 138486987
1,3-difluoro-5-(4-methylcyclohexyl)-2-[2-(4-methylphenyl)ethynyl]benzene
CID 20683257
4-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2-fluorobenzonitrile
CID 70382865
[4-[2-(4-butylsulfanylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate;ethane
CID 145339495
[4-[2-(3,5-diethylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate
CID 138486950
[4-(4-cyclopropylphenyl)-2,3,5,6-tetrafluorophenyl] thiocyanate
CID 170190197
2,6-difluoro-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]benzonitrile
CID 102416028

Frequently Asked Questions

What is the IUPAC name of [2,6-difluoro-4-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]phenyl] thiocyanate?
The IUPAC name of [2,6-difluoro-4-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]phenyl] thiocyanate (CID 146262167) is [2,6-difluoro-4-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]phenyl] thiocyanate.
What is the SMILES notation for [2,6-difluoro-4-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]phenyl] thiocyanate?
The canonical SMILES for [2,6-difluoro-4-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]phenyl] thiocyanate is CC1CCC(c2ccc(C#Cc3cc(F)c(SC#N)c(F)c3)cc2)CC1.
What is the InChIKey of [2,6-difluoro-4-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]phenyl] thiocyanate?
The InChIKey is XVVGEMMODLGULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2NS/c1-15-2-8-18(9-3-15)19-10-6-16(7-11-19)4-5-17-12-20(23)22(26-14-25)21(24)13-17/h6-7,10-13,15,18H,2-3,8-9H2,1H3.
What are the key properties of [2,6-difluoro-4-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]phenyl] thiocyanate?
[2,6-difluoro-4-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]phenyl] thiocyanate has a molecular weight of 367.46 g/mol, XLogP of 6.23, 2 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-(4-methylcyclohexyl)phenyl]ethynyl]phenyl] thiocyanate is sourced from PubChem (CID 146262167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).