2-[2-(4-ethenylcyclohexyl)ethynyl]-1,3-difluoro-5-isothiocyanatobenzene

C17H15F2NS — CID 163272927

IUPAC2-[2-(4-ethenylcyclohexyl)ethynyl]-1,3-difluoro-5-isothiocyanatobenzene
SMILESC=CC1CCC(C#Cc2c(F)cc(N=C=S)cc2F)CC1
InChIInChI=1S/C17H15F2NS/c1-2-12-3-5-13(6-4-12)7-8-15-16(18)9-14(20-11-21)10-17(15)19/h2,9-10,12-13H,1,3-6H2
InChIKeyLVTGWYLBYLOXFA-UHFFFAOYSA-N
MW303.38 g/mol
LogP5.04
Rot. Bonds2

About 2-[2-(4-ethenylcyclohexyl)ethynyl]-1,3-difluoro-5-isothiocyanatobenzene

2-[2-(4-ethenylcyclohexyl)ethynyl]-1,3-difluoro-5-isothiocyanatobenzene (PubChem CID 163272927) has the molecular formula C17H15F2NS and a molecular weight of 303.38 g/mol. Its IUPAC name is 2-[2-(4-ethenylcyclohexyl)ethynyl]-1,3-difluoro-5-isothiocyanatobenzene.

Molecular Properties

Compound Name2-[2-(4-ethenylcyclohexyl)ethynyl]-1,3-difluoro-5-isothiocyanatobenzene
PubChem CID163272927
Molecular FormulaC17H15F2NS
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name2-[2-(4-ethenylcyclohexyl)ethynyl]-1,3-difluoro-5-isothiocyanatobenzene
SMILESC=CC1CCC(C#Cc2c(F)cc(N=C=S)cc2F)CC1
InChIInChI=1S/C17H15F2NS/c1-2-12-3-5-13(6-4-12)7-8-15-16(18)9-14(20-11-21)10-17(15)19/h2,9-10,12-13H,1,3-6H2
InChIKeyLVTGWYLBYLOXFA-UHFFFAOYSA-N
XLogP5.04
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.38
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-cyclohexylethynyl)-1,3-difluoro-5-isothiocyanatobenzene
CID 163272941
2-[4-(4-ethenylcyclohexyl)phenyl]-1,3-difluoro-5-isothiocyanatobenzene
CID 163272857
5-(3,5-difluoro-4-isothiocyanatophenyl)-1,3-difluoro-2-[2-(4-methylcyclohexyl)ethynyl]benzene
CID 165392344
2-[2-(cyclohexen-1-yl)ethynyl]-1,3-difluoro-5-isothiocyanatobenzene;ruthenium(1+)
CID 163272970
2,6-difluoro-4-isothiocyanatoaniline
CID 19846610
2-bromo-1,3-difluoro-5-isothiocyanatobenzene
CID 26599116
1,3-difluoro-2-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]-5-[2-(4-propylcyclohexyl)ethynyl]benzene
CID 171752256
2-[2-[4-(2-chloroethenyl)cyclohexyl]ethynyl]-1,3-difluoro-5-pentylbenzene
CID 173348223
2-[2-(4-ethylcyclohexyl)ethynyl]-1,3-difluoro-5-(4-pent-1-en-3-ylphenyl)benzene
CID 70207709
2-(4-chloro-3-fluorophenyl)-5-[2-(4-ethenylcyclohexyl)ethynyl]pyridine
CID 19386236
4-[(E)-2-(3,5-difluoro-4-isothiocyanatophenyl)ethenyl]cyclohexane-1-carbonitrile
CID 163447094
5-[2-(4-ethenylcyclohexyl)ethynyl]-2-(4-fluorophenyl)pyridine
CID 19386412

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethenylcyclohexyl)ethynyl]-1,3-difluoro-5-isothiocyanatobenzene?
The IUPAC name of 2-[2-(4-ethenylcyclohexyl)ethynyl]-1,3-difluoro-5-isothiocyanatobenzene (CID 163272927) is 2-[2-(4-ethenylcyclohexyl)ethynyl]-1,3-difluoro-5-isothiocyanatobenzene.
What is the SMILES notation for 2-[2-(4-ethenylcyclohexyl)ethynyl]-1,3-difluoro-5-isothiocyanatobenzene?
The canonical SMILES for 2-[2-(4-ethenylcyclohexyl)ethynyl]-1,3-difluoro-5-isothiocyanatobenzene is C=CC1CCC(C#Cc2c(F)cc(N=C=S)cc2F)CC1.
What is the InChIKey of 2-[2-(4-ethenylcyclohexyl)ethynyl]-1,3-difluoro-5-isothiocyanatobenzene?
The InChIKey is LVTGWYLBYLOXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2NS/c1-2-12-3-5-13(6-4-12)7-8-15-16(18)9-14(20-11-21)10-17(15)19/h2,9-10,12-13H,1,3-6H2.
What are the key properties of 2-[2-(4-ethenylcyclohexyl)ethynyl]-1,3-difluoro-5-isothiocyanatobenzene?
2-[2-(4-ethenylcyclohexyl)ethynyl]-1,3-difluoro-5-isothiocyanatobenzene has a molecular weight of 303.38 g/mol, XLogP of 5.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethenylcyclohexyl)ethynyl]-1,3-difluoro-5-isothiocyanatobenzene is sourced from PubChem (CID 163272927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).