[2,6-difluoro-4-[4-(4-methylcyclohexyl)cyclohexa-1,5-dien-1-yl]phenyl] thiocyanate

C20H21F2NS — CID 167053657

IUPAC[2,6-difluoro-4-[4-(4-methylcyclohexyl)cyclohexa-1,5-dien-1-yl]phenyl] thiocyanate
SMILESCC1CCC(C2C=CC(c3cc(F)c(SC#N)c(F)c3)=CC2)CC1
InChIInChI=1S/C20H21F2NS/c1-13-2-4-14(5-3-13)15-6-8-16(9-7-15)17-10-18(21)20(24-12-23)19(22)11-17/h6,8-11,13-15H,2-5,7H2,1H3
InChIKeyFKTMFWXYGTWCLI-UHFFFAOYSA-N
MW345.46 g/mol
LogP6.32
Rot. Bonds3

About [2,6-difluoro-4-[4-(4-methylcyclohexyl)cyclohexa-1,5-dien-1-yl]phenyl] thiocyanate

[2,6-difluoro-4-[4-(4-methylcyclohexyl)cyclohexa-1,5-dien-1-yl]phenyl] thiocyanate (PubChem CID 167053657) has the molecular formula C20H21F2NS and a molecular weight of 345.46 g/mol. Its IUPAC name is [2,6-difluoro-4-[4-(4-methylcyclohexyl)cyclohexa-1,5-dien-1-yl]phenyl] thiocyanate.

Molecular Properties

Compound Name[2,6-difluoro-4-[4-(4-methylcyclohexyl)cyclohexa-1,5-dien-1-yl]phenyl] thiocyanate
PubChem CID167053657
Molecular FormulaC20H21F2NS
Molecular Weight345.46 g/mol
Exact Mass345.14
IUPAC Name[2,6-difluoro-4-[4-(4-methylcyclohexyl)cyclohexa-1,5-dien-1-yl]phenyl] thiocyanate
SMILESCC1CCC(C2C=CC(c3cc(F)c(SC#N)c(F)c3)=CC2)CC1
InChIInChI=1S/C20H21F2NS/c1-13-2-4-14(5-3-13)15-6-8-16(9-7-15)17-10-18(21)20(24-12-23)19(22)11-17/h6,8-11,13-15H,2-5,7H2,1H3
InChIKeyFKTMFWXYGTWCLI-UHFFFAOYSA-N
XLogP6.32
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.46
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze [2,6-difluoro-4-[4-(4-methylcyclohexyl)cyclohexa-1,5-dien-1-yl]phenyl] thiocyanate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-(4-methylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzonitrile
CID 19005313
1,2-difluoro-4-[4-(4-propylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene
CID 19005327
1-decyl-4-[4-(4-methylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene
CID 19005633
[2,6-difluoro-4-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]phenyl] thiocyanate
CID 146262167
2-methyl-5-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexa-1,3-diene
CID 154528812
1-bromo-4-[4-(4-hexylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene
CID 19005697
4-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohexa-2,4-dien-1-yl]cyclohexane-1-thiol
CID 134374853
1-[4-(4-hexylcyclohexyl)cyclohexa-1,5-dien-1-yl]-4-octylbenzene
CID 19005566
1-decoxy-4-[4-(4-octylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene
CID 19005373
[2,6-difluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl] thiocyanate
CID 126575236
2-(4-decylcyclohexyl)-5-(4-methylcyclohexyl)cyclohexa-1,3-diene
CID 139627529
[4-(3-ethylphenyl)-2,6-difluorophenyl] thiocyanate
CID 146341320

Frequently Asked Questions

What is the IUPAC name of [2,6-difluoro-4-[4-(4-methylcyclohexyl)cyclohexa-1,5-dien-1-yl]phenyl] thiocyanate?
The IUPAC name of [2,6-difluoro-4-[4-(4-methylcyclohexyl)cyclohexa-1,5-dien-1-yl]phenyl] thiocyanate (CID 167053657) is [2,6-difluoro-4-[4-(4-methylcyclohexyl)cyclohexa-1,5-dien-1-yl]phenyl] thiocyanate.
What is the SMILES notation for [2,6-difluoro-4-[4-(4-methylcyclohexyl)cyclohexa-1,5-dien-1-yl]phenyl] thiocyanate?
The canonical SMILES for [2,6-difluoro-4-[4-(4-methylcyclohexyl)cyclohexa-1,5-dien-1-yl]phenyl] thiocyanate is CC1CCC(C2C=CC(c3cc(F)c(SC#N)c(F)c3)=CC2)CC1.
What is the InChIKey of [2,6-difluoro-4-[4-(4-methylcyclohexyl)cyclohexa-1,5-dien-1-yl]phenyl] thiocyanate?
The InChIKey is FKTMFWXYGTWCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2NS/c1-13-2-4-14(5-3-13)15-6-8-16(9-7-15)17-10-18(21)20(24-12-23)19(22)11-17/h6,8-11,13-15H,2-5,7H2,1H3.
What are the key properties of [2,6-difluoro-4-[4-(4-methylcyclohexyl)cyclohexa-1,5-dien-1-yl]phenyl] thiocyanate?
[2,6-difluoro-4-[4-(4-methylcyclohexyl)cyclohexa-1,5-dien-1-yl]phenyl] thiocyanate has a molecular weight of 345.46 g/mol, XLogP of 6.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-difluoro-4-[4-(4-methylcyclohexyl)cyclohexa-1,5-dien-1-yl]phenyl] thiocyanate is sourced from PubChem (CID 167053657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).