[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl] thiocyanate

C24H28FNS — CID 174157015

IUPAC[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl] thiocyanate
SMILESCCCCCC1CCC(c2ccc(-c3ccc(SC#N)c(F)c3)cc2)CC1
InChIInChI=1S/C24H28FNS/c1-2-3-4-5-18-6-8-19(9-7-18)20-10-12-21(13-11-20)22-14-15-24(27-17-26)23(25)16-22/h10-16,18-19H,2-9H2,1H3
InChIKeyUNHJEEUYSDCLDG-UHFFFAOYSA-N
MW381.56 g/mol
LogP7.92
Rot. Bonds7

About [2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl] thiocyanate

[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl] thiocyanate (PubChem CID 174157015) has the molecular formula C24H28FNS and a molecular weight of 381.56 g/mol. Its IUPAC name is [2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl] thiocyanate.

Molecular Properties

Compound Name[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl] thiocyanate
PubChem CID174157015
Molecular FormulaC24H28FNS
Molecular Weight381.56 g/mol
Exact Mass381.19
IUPAC Name[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl] thiocyanate
SMILESCCCCCC1CCC(c2ccc(-c3ccc(SC#N)c(F)c3)cc2)CC1
InChIInChI=1S/C24H28FNS/c1-2-3-4-5-18-6-8-19(9-7-18)20-10-12-21(13-11-20)22-14-15-24(27-17-26)23(25)16-22/h10-16,18-19H,2-9H2,1H3
InChIKeyUNHJEEUYSDCLDG-UHFFFAOYSA-N
XLogP7.92
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.56
LogP ≤ 57.92
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'}

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Related Compounds

2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]-1-(trifluoromethoxy)benzene
CID 19436057
1,2,3-trifluoro-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]benzene
CID 20596680
1-(4-hexylcyclohexyl)-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20538420
1-(4-heptylcyclohexyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20538283
1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20538109
1,2-difluoro-4-[2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethynyl]benzene
CID 22089477
CID 162030737
CID 162030737
1-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethanone
CID 142331736
1-bromo-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 15135338
2-fluoro-1-(4-penta-1,3-diynylphenyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 118631812
2,3-difluoro-5-[4-(4-hexylcyclohexyl)phenyl]pyridine
CID 67688057
1,3-difluoro-5-[4-(4-pentylcyclohexyl)phenyl]-2-(trifluoromethoxy)benzene
CID 175686006

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl] thiocyanate?
The IUPAC name of [2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl] thiocyanate (CID 174157015) is [2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl] thiocyanate.
What is the SMILES notation for [2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl] thiocyanate?
The canonical SMILES for [2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl] thiocyanate is CCCCCC1CCC(c2ccc(-c3ccc(SC#N)c(F)c3)cc2)CC1.
What is the InChIKey of [2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl] thiocyanate?
The InChIKey is UNHJEEUYSDCLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FNS/c1-2-3-4-5-18-6-8-19(9-7-18)20-10-12-21(13-11-20)22-14-15-24(27-17-26)23(25)16-22/h10-16,18-19H,2-9H2,1H3.
What are the key properties of [2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl] thiocyanate?
[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl] thiocyanate has a molecular weight of 381.56 g/mol, XLogP of 7.92, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl] thiocyanate is sourced from PubChem (CID 174157015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).