[4-[2-[4-[4-(cyclopentylmethyl)cyclohexyl]-2-methylcyclohexen-1-yl]ethynyl]-2,6-difluorophenyl] thiocyanate

C28H33F2NS — CID 174197775

IUPAC[4-[2-[4-[4-(cyclopentylmethyl)cyclohexyl]-2-methylcyclohexen-1-yl]ethynyl]-2,6-difluorophenyl] thiocyanate
SMILESCC1=C(C#Cc2cc(F)c(SC#N)c(F)c2)CCC(C2CCC(CC3CCCC3)CC2)C1
InChIInChI=1S/C28H33F2NS/c1-19-14-25(24-10-6-21(7-11-24)15-20-4-2-3-5-20)13-12-23(19)9-8-22-16-26(29)28(32-18-31)27(30)17-22/h16-17,20-21,24-25H,2-7,10-15H2,1H3
InChIKeyKHSRXZBVHDYHEH-UHFFFAOYSA-N
MW453.64 g/mol
LogP8.39
Rot. Bonds4

About [4-[2-[4-[4-(cyclopentylmethyl)cyclohexyl]-2-methylcyclohexen-1-yl]ethynyl]-2,6-difluorophenyl] thiocyanate

[4-[2-[4-[4-(cyclopentylmethyl)cyclohexyl]-2-methylcyclohexen-1-yl]ethynyl]-2,6-difluorophenyl] thiocyanate (PubChem CID 174197775) has the molecular formula C28H33F2NS and a molecular weight of 453.64 g/mol. Its IUPAC name is [4-[2-[4-[4-(cyclopentylmethyl)cyclohexyl]-2-methylcyclohexen-1-yl]ethynyl]-2,6-difluorophenyl] thiocyanate.

Molecular Properties

Compound Name[4-[2-[4-[4-(cyclopentylmethyl)cyclohexyl]-2-methylcyclohexen-1-yl]ethynyl]-2,6-difluorophenyl] thiocyanate
PubChem CID174197775
Molecular FormulaC28H33F2NS
Molecular Weight453.64 g/mol
Exact Mass453.23
IUPAC Name[4-[2-[4-[4-(cyclopentylmethyl)cyclohexyl]-2-methylcyclohexen-1-yl]ethynyl]-2,6-difluorophenyl] thiocyanate
SMILESCC1=C(C#Cc2cc(F)c(SC#N)c(F)c2)CCC(C2CCC(CC3CCCC3)CC2)C1
InChIInChI=1S/C28H33F2NS/c1-19-14-25(24-10-6-21(7-11-24)15-20-4-2-3-5-20)13-12-23(19)9-8-22-16-26(29)28(32-18-31)27(30)17-22/h16-17,20-21,24-25H,2-7,10-15H2,1H3
InChIKeyKHSRXZBVHDYHEH-UHFFFAOYSA-N
XLogP8.39
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.64
LogP ≤ 58.39
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]-2-methylcyclohexen-1-yl]ethynyl]-2,6-difluorophenyl] thiocyanate with MolForge

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Related Compounds

1-(Difluoromethylsulfanyl)-4-[2-[4-(4-nonylcyclohexyl)phenyl]ethynyl]benzene
CID 67763222
1-(Difluoromethylsulfanyl)-4-[2-[4-(4-heptylcyclohexyl)phenyl]ethynyl]benzene
CID 67763226
1-(Difluoromethylsulfanyl)-4-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]benzene
CID 67763329
1-(4-Decylcyclohexyl)-4-[2-[4-(difluoromethylsulfanyl)phenyl]ethynyl]benzene
CID 67763333
1-(Difluoromethylsulfanyl)-4-[2-[4-(4-octylcyclohexyl)phenyl]ethynyl]benzene
CID 67763530
[2,6-Difluoro-4-[4-(4-methylphenyl)phenyl]phenyl] thiocyanate
CID 126575234
[2,6-Difluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl] thiocyanate
CID 126575236
[4-(4-Cyclohexyl-2-fluorophenyl)-2-fluorophenyl] thiocyanate
CID 126684317
[4-(4-Cyclohexylphenyl)-2-fluorophenyl] thiocyanate
CID 126684318
[2-Fluoro-4-[2-(2-fluoro-4-phenylphenyl)ethynyl]phenyl] thiocyanate
CID 126684321
[4-(4-Cyclohexylphenyl)-2,6-difluorophenyl] thiocyanate
CID 126684329
[2-Fluoro-4-[2-(4-phenylphenyl)ethynyl]phenyl] thiocyanate
CID 126684330

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[4-(cyclopentylmethyl)cyclohexyl]-2-methylcyclohexen-1-yl]ethynyl]-2,6-difluorophenyl] thiocyanate?
The IUPAC name of [4-[2-[4-[4-(cyclopentylmethyl)cyclohexyl]-2-methylcyclohexen-1-yl]ethynyl]-2,6-difluorophenyl] thiocyanate (CID 174197775) is [4-[2-[4-[4-(cyclopentylmethyl)cyclohexyl]-2-methylcyclohexen-1-yl]ethynyl]-2,6-difluorophenyl] thiocyanate.
What is the SMILES notation for [4-[2-[4-[4-(cyclopentylmethyl)cyclohexyl]-2-methylcyclohexen-1-yl]ethynyl]-2,6-difluorophenyl] thiocyanate?
The canonical SMILES for [4-[2-[4-[4-(cyclopentylmethyl)cyclohexyl]-2-methylcyclohexen-1-yl]ethynyl]-2,6-difluorophenyl] thiocyanate is CC1=C(C#Cc2cc(F)c(SC#N)c(F)c2)CCC(C2CCC(CC3CCCC3)CC2)C1.
What is the InChIKey of [4-[2-[4-[4-(cyclopentylmethyl)cyclohexyl]-2-methylcyclohexen-1-yl]ethynyl]-2,6-difluorophenyl] thiocyanate?
The InChIKey is KHSRXZBVHDYHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2NS/c1-19-14-25(24-10-6-21(7-11-24)15-20-4-2-3-5-20)13-12-23(19)9-8-22-16-26(29)28(32-18-31)27(30)17-22/h16-17,20-21,24-25H,2-7,10-15H2,1H3.
What are the key properties of [4-[2-[4-[4-(cyclopentylmethyl)cyclohexyl]-2-methylcyclohexen-1-yl]ethynyl]-2,6-difluorophenyl] thiocyanate?
[4-[2-[4-[4-(cyclopentylmethyl)cyclohexyl]-2-methylcyclohexen-1-yl]ethynyl]-2,6-difluorophenyl] thiocyanate has a molecular weight of 453.64 g/mol, XLogP of 8.39, 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]-2-methylcyclohexen-1-yl]ethynyl]-2,6-difluorophenyl] thiocyanate is sourced from PubChem (CID 174197775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).