[4-[2-[4-[4-(cyclopentylmethyl)cyclohexyl]cyclohexyl]ethynyl]-2,6-difluorophenyl] thiocyanate

C27H33F2NS — CID 174197691

IUPAC[4-[2-[4-[4-(cyclopentylmethyl)cyclohexyl]cyclohexyl]ethynyl]-2,6-difluorophenyl] thiocyanate
SMILESN#CSc1c(F)cc(C#CC2CCC(C3CCC(CC4CCCC4)CC3)CC2)cc1F
InChIInChI=1S/C27H33F2NS/c28-25-16-22(17-26(29)27(25)31-18-30)6-5-19-7-11-23(12-8-19)24-13-9-21(10-14-24)15-20-3-1-2-4-20/h16-17,19-21,23-24H,1-4,7-15H2
InChIKeyKNGPEYUZHYHKNV-UHFFFAOYSA-N
MW441.63 g/mol
LogP8.08
Rot. Bonds4

About [4-[2-[4-[4-(cyclopentylmethyl)cyclohexyl]cyclohexyl]ethynyl]-2,6-difluorophenyl] thiocyanate

[4-[2-[4-[4-(cyclopentylmethyl)cyclohexyl]cyclohexyl]ethynyl]-2,6-difluorophenyl] thiocyanate (PubChem CID 174197691) has the molecular formula C27H33F2NS and a molecular weight of 441.63 g/mol. Its IUPAC name is [4-[2-[4-[4-(cyclopentylmethyl)cyclohexyl]cyclohexyl]ethynyl]-2,6-difluorophenyl] thiocyanate.

Molecular Properties

Compound Name[4-[2-[4-[4-(cyclopentylmethyl)cyclohexyl]cyclohexyl]ethynyl]-2,6-difluorophenyl] thiocyanate
PubChem CID174197691
Molecular FormulaC27H33F2NS
Molecular Weight441.63 g/mol
Exact Mass441.23
IUPAC Name[4-[2-[4-[4-(cyclopentylmethyl)cyclohexyl]cyclohexyl]ethynyl]-2,6-difluorophenyl] thiocyanate
SMILESN#CSc1c(F)cc(C#CC2CCC(C3CCC(CC4CCCC4)CC3)CC2)cc1F
InChIInChI=1S/C27H33F2NS/c28-25-16-22(17-26(29)27(25)31-18-30)6-5-19-7-11-23(12-8-19)24-13-9-21(10-14-24)15-20-3-1-2-4-20/h16-17,19-21,23-24H,1-4,7-15H2
InChIKeyKNGPEYUZHYHKNV-UHFFFAOYSA-N
XLogP8.08
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.63
LogP ≤ 58.08
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 [4-[2-[4-[4-(cyclopentylmethyl)cyclohexyl]cyclohexyl]ethynyl]-2,6-difluorophenyl] thiocyanate with MolForge

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Launch Full Analysis

Related Compounds

[4-[2-[4-[4-(cyclopentylmethyl)cyclohexyl]-2-methylcyclohexen-1-yl]ethynyl]-2,6-difluorophenyl] thiocyanate
CID 174197775
[2,6-difluoro-4-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]phenyl] thiocyanate
CID 167217972
[2,6-difluoro-4-[2-[2-methyl-4-[4-(2-methylbutyl)cyclohexyl]cyclohexen-1-yl]ethynyl]phenyl] thiocyanate
CID 174197785
[2,6-difluoro-4-(2-phenylethynyl)phenyl] thiocyanate
CID 126684326
[4-[2-(3,5-diethylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate
CID 138486950
[2,6-difluoro-4-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]phenyl] thiocyanate
CID 146262167
[2,6-difluoro-4-[2-(4-methylphenyl)ethynyl]phenyl] thiocyanate;ethane
CID 145192915
5-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethynyl]-2,3-difluoropyridine
CID 23190532
[4-[2-(2-cyclopropyl-3-fluoro-4-methylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate
CID 142543758
1-ethyl-2-fluoro-4-[2-[4-(4-hexylcyclohexyl)cyclohexyl]ethynyl]benzene
CID 19984872
5-[2-[4-[4-(cyclobutylmethyl)cyclohexyl]cyclohexen-1-yl]ethynyl]-1,3-difluoro-2-isothiocyanatobenzene
CID 170936781
1,3-difluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethynyl]benzene
CID 22080351

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[4-(cyclopentylmethyl)cyclohexyl]cyclohexyl]ethynyl]-2,6-difluorophenyl] thiocyanate?
The IUPAC name of [4-[2-[4-[4-(cyclopentylmethyl)cyclohexyl]cyclohexyl]ethynyl]-2,6-difluorophenyl] thiocyanate (CID 174197691) is [4-[2-[4-[4-(cyclopentylmethyl)cyclohexyl]cyclohexyl]ethynyl]-2,6-difluorophenyl] thiocyanate.
What is the SMILES notation for [4-[2-[4-[4-(cyclopentylmethyl)cyclohexyl]cyclohexyl]ethynyl]-2,6-difluorophenyl] thiocyanate?
The canonical SMILES for [4-[2-[4-[4-(cyclopentylmethyl)cyclohexyl]cyclohexyl]ethynyl]-2,6-difluorophenyl] thiocyanate is N#CSc1c(F)cc(C#CC2CCC(C3CCC(CC4CCCC4)CC3)CC2)cc1F.
What is the InChIKey of [4-[2-[4-[4-(cyclopentylmethyl)cyclohexyl]cyclohexyl]ethynyl]-2,6-difluorophenyl] thiocyanate?
The InChIKey is KNGPEYUZHYHKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F2NS/c28-25-16-22(17-26(29)27(25)31-18-30)6-5-19-7-11-23(12-8-19)24-13-9-21(10-14-24)15-20-3-1-2-4-20/h16-17,19-21,23-24H,1-4,7-15H2.
What are the key properties of [4-[2-[4-[4-(cyclopentylmethyl)cyclohexyl]cyclohexyl]ethynyl]-2,6-difluorophenyl] thiocyanate?
[4-[2-[4-[4-(cyclopentylmethyl)cyclohexyl]cyclohexyl]ethynyl]-2,6-difluorophenyl] thiocyanate has a molecular weight of 441.63 g/mol, XLogP of 8.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[4-(cyclopentylmethyl)cyclohexyl]cyclohexyl]ethynyl]-2,6-difluorophenyl] thiocyanate is sourced from PubChem (CID 174197691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).