[2,6-difluoro-4-[2-[2-methyl-4-[4-(2-methylbutyl)cyclohexyl]cyclohexen-1-yl]ethynyl]phenyl] thiocyanate

C27H33F2NS — CID 174197785

IUPAC[2,6-difluoro-4-[2-[2-methyl-4-[4-(2-methylbutyl)cyclohexyl]cyclohexen-1-yl]ethynyl]phenyl] thiocyanate
SMILESCCC(C)CC1CCC(C2CCC(C#Cc3cc(F)c(SC#N)c(F)c3)=C(C)C2)CC1
InChIInChI=1S/C27H33F2NS/c1-4-18(2)13-20-5-9-23(10-6-20)24-12-11-22(19(3)14-24)8-7-21-15-25(28)27(31-17-30)26(29)16-21/h15-16,18,20,23-24H,4-6,9-14H2,1-3H3
InChIKeyQPOXXBBWNJIXCM-UHFFFAOYSA-N
MW441.63 g/mol
LogP8.25
Rot. Bonds5

About [2,6-difluoro-4-[2-[2-methyl-4-[4-(2-methylbutyl)cyclohexyl]cyclohexen-1-yl]ethynyl]phenyl] thiocyanate

[2,6-difluoro-4-[2-[2-methyl-4-[4-(2-methylbutyl)cyclohexyl]cyclohexen-1-yl]ethynyl]phenyl] thiocyanate (PubChem CID 174197785) has the molecular formula C27H33F2NS and a molecular weight of 441.63 g/mol. Its IUPAC name is [2,6-difluoro-4-[2-[2-methyl-4-[4-(2-methylbutyl)cyclohexyl]cyclohexen-1-yl]ethynyl]phenyl] thiocyanate.

Molecular Properties

Compound Name[2,6-difluoro-4-[2-[2-methyl-4-[4-(2-methylbutyl)cyclohexyl]cyclohexen-1-yl]ethynyl]phenyl] thiocyanate
PubChem CID174197785
Molecular FormulaC27H33F2NS
Molecular Weight441.63 g/mol
Exact Mass441.23
IUPAC Name[2,6-difluoro-4-[2-[2-methyl-4-[4-(2-methylbutyl)cyclohexyl]cyclohexen-1-yl]ethynyl]phenyl] thiocyanate
SMILESCCC(C)CC1CCC(C2CCC(C#Cc3cc(F)c(SC#N)c(F)c3)=C(C)C2)CC1
InChIInChI=1S/C27H33F2NS/c1-4-18(2)13-20-5-9-23(10-6-20)24-12-11-22(19(3)14-24)8-7-21-15-25(28)27(31-17-30)26(29)16-21/h15-16,18,20,23-24H,4-6,9-14H2,1-3H3
InChIKeyQPOXXBBWNJIXCM-UHFFFAOYSA-N
XLogP8.25
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.63
LogP ≤ 58.25
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'}

Analyze [2,6-difluoro-4-[2-[2-methyl-4-[4-(2-methylbutyl)cyclohexyl]cyclohexen-1-yl]ethynyl]phenyl] thiocyanate with MolForge

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Related Compounds

[4-[2-[4-[4-(cyclopentylmethyl)cyclohexyl]-2-methylcyclohexen-1-yl]ethynyl]-2,6-difluorophenyl] thiocyanate
CID 174197775
[4-[2-[4-[4-(cyclopentylmethyl)cyclohexyl]cyclohexyl]ethynyl]-2,6-difluorophenyl] thiocyanate
CID 174197691
[4-[2-(3,5-diethylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate
CID 138486950
[2,6-difluoro-4-[2-(4-methylphenyl)ethynyl]phenyl] thiocyanate;ethane
CID 145192915
[2,6-difluoro-4-(2-phenylethynyl)phenyl] thiocyanate
CID 126684326
[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-[4-[2-(1,3-difluoro-6-pentyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethynyl]phenyl]ethynyl]-2,6-difluorophenyl] thiocyanate
CID 174156983
[4-[2-(4-butylsulfanylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate;ethane
CID 145339495
[4-[2-(2-cyclopropyl-3-fluoro-4-pentylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate
CID 138486987
1,3-difluoro-2-isothiocyanato-5-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene
CID 170936795
ethane;1-ethyl-4-(2-methylbutyl)cyclohexane;propane
CID 144507767

Frequently Asked Questions

What is the IUPAC name of [2,6-difluoro-4-[2-[2-methyl-4-[4-(2-methylbutyl)cyclohexyl]cyclohexen-1-yl]ethynyl]phenyl] thiocyanate?
The IUPAC name of [2,6-difluoro-4-[2-[2-methyl-4-[4-(2-methylbutyl)cyclohexyl]cyclohexen-1-yl]ethynyl]phenyl] thiocyanate (CID 174197785) is [2,6-difluoro-4-[2-[2-methyl-4-[4-(2-methylbutyl)cyclohexyl]cyclohexen-1-yl]ethynyl]phenyl] thiocyanate.
What is the SMILES notation for [2,6-difluoro-4-[2-[2-methyl-4-[4-(2-methylbutyl)cyclohexyl]cyclohexen-1-yl]ethynyl]phenyl] thiocyanate?
The canonical SMILES for [2,6-difluoro-4-[2-[2-methyl-4-[4-(2-methylbutyl)cyclohexyl]cyclohexen-1-yl]ethynyl]phenyl] thiocyanate is CCC(C)CC1CCC(C2CCC(C#Cc3cc(F)c(SC#N)c(F)c3)=C(C)C2)CC1.
What is the InChIKey of [2,6-difluoro-4-[2-[2-methyl-4-[4-(2-methylbutyl)cyclohexyl]cyclohexen-1-yl]ethynyl]phenyl] thiocyanate?
The InChIKey is QPOXXBBWNJIXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F2NS/c1-4-18(2)13-20-5-9-23(10-6-20)24-12-11-22(19(3)14-24)8-7-21-15-25(28)27(31-17-30)26(29)16-21/h15-16,18,20,23-24H,4-6,9-14H2,1-3H3.
What are the key properties of [2,6-difluoro-4-[2-[2-methyl-4-[4-(2-methylbutyl)cyclohexyl]cyclohexen-1-yl]ethynyl]phenyl] thiocyanate?
[2,6-difluoro-4-[2-[2-methyl-4-[4-(2-methylbutyl)cyclohexyl]cyclohexen-1-yl]ethynyl]phenyl] thiocyanate has a molecular weight of 441.63 g/mol, XLogP of 8.25, 5 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-[2-methyl-4-[4-(2-methylbutyl)cyclohexyl]cyclohexen-1-yl]ethynyl]phenyl] thiocyanate is sourced from PubChem (CID 174197785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).