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

C26H25F2NS — CID 146262152

IUPAC5-[2-[4-(4-cyclopentylcyclohexyl)phenyl]ethynyl]-1,3-difluoro-2-isothiocyanatobenzene
SMILESFc1cc(C#Cc2ccc(C3CCC(C4CCCC4)CC3)cc2)cc(F)c1N=C=S
InChIInChI=1S/C26H25F2NS/c27-24-15-19(16-25(28)26(24)29-17-30)6-5-18-7-9-21(10-8-18)23-13-11-22(12-14-23)20-3-1-2-4-20/h7-10,15-16,20,22-23H,1-4,11-14H2
InChIKeySORBPRXKORINHI-UHFFFAOYSA-N
MW421.56 g/mol
LogP7.56
Rot. Bonds3

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

5-[2-[4-(4-cyclopentylcyclohexyl)phenyl]ethynyl]-1,3-difluoro-2-isothiocyanatobenzene (PubChem CID 146262152) has the molecular formula C26H25F2NS and a molecular weight of 421.56 g/mol. Its IUPAC name is 5-[2-[4-(4-cyclopentylcyclohexyl)phenyl]ethynyl]-1,3-difluoro-2-isothiocyanatobenzene.

Molecular Properties

Compound Name5-[2-[4-(4-cyclopentylcyclohexyl)phenyl]ethynyl]-1,3-difluoro-2-isothiocyanatobenzene
PubChem CID146262152
Molecular FormulaC26H25F2NS
Molecular Weight421.56 g/mol
Exact Mass421.17
IUPAC Name5-[2-[4-(4-cyclopentylcyclohexyl)phenyl]ethynyl]-1,3-difluoro-2-isothiocyanatobenzene
SMILESFc1cc(C#Cc2ccc(C3CCC(C4CCCC4)CC3)cc2)cc(F)c1N=C=S
InChIInChI=1S/C26H25F2NS/c27-24-15-19(16-25(28)26(24)29-17-30)6-5-18-7-9-21(10-8-18)23-13-11-22(12-14-23)20-3-1-2-4-20/h7-10,15-16,20,22-23H,1-4,11-14H2
InChIKeySORBPRXKORINHI-UHFFFAOYSA-N
XLogP7.56
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.56
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Hexyl-4'-[2-(4-isothiocyanatophenyl)ethyl]-1,1'-biphenyl
CID 3907791
4-[2-[4-(2,2-Difluoroethenyl)phenyl]ethynyl]-2-fluoro-1-isothiocyanatobenzene
CID 141422766
1-(2,2-Difluoroethenyl)-4-[2-(4-isothiocyanatophenyl)ethynyl]benzene
CID 141422769
4-Butyl-4'-isothiocyanato-1,1'-biphenyl
CID 71340151
1-Butyl-4-[(4-isothiocyanatophenyl)ethynyl]benzene
CID 71362964
1-Hexyl-4-(4-isothiocyanatophenyl)benzene
CID 86256773
1-(4-Hexylcyclohexyl)-4-[2-(4-isothiocyanatophenyl)ethyl]benzene
CID 3918405
1,3-Difluoro-2-isothiocyanato-5-[4-(4-propylcyclohexyl)phenyl]benzene
CID 15095370
4'-(3,5-Difluoro-4-isothiocyanatophenyl)-4-n-propylbicyclohexyl
CID 15095371
1,4-Difluoro-2-isothiocyanato-5-[4-(4-propylcyclohexyl)phenyl]benzene
CID 15095372
5-Butyl-1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]benzene
CID 15456877
1,3-Difluoro-2-isothiocyanato-5-(4-propylphenyl)benzene
CID 18521105

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(4-cyclopentylcyclohexyl)phenyl]ethynyl]-1,3-difluoro-2-isothiocyanatobenzene?
The IUPAC name of 5-[2-[4-(4-cyclopentylcyclohexyl)phenyl]ethynyl]-1,3-difluoro-2-isothiocyanatobenzene (CID 146262152) is 5-[2-[4-(4-cyclopentylcyclohexyl)phenyl]ethynyl]-1,3-difluoro-2-isothiocyanatobenzene.
What is the SMILES notation for 5-[2-[4-(4-cyclopentylcyclohexyl)phenyl]ethynyl]-1,3-difluoro-2-isothiocyanatobenzene?
The canonical SMILES for 5-[2-[4-(4-cyclopentylcyclohexyl)phenyl]ethynyl]-1,3-difluoro-2-isothiocyanatobenzene is Fc1cc(C#Cc2ccc(C3CCC(C4CCCC4)CC3)cc2)cc(F)c1N=C=S.
What is the InChIKey of 5-[2-[4-(4-cyclopentylcyclohexyl)phenyl]ethynyl]-1,3-difluoro-2-isothiocyanatobenzene?
The InChIKey is SORBPRXKORINHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2NS/c27-24-15-19(16-25(28)26(24)29-17-30)6-5-18-7-9-21(10-8-18)23-13-11-22(12-14-23)20-3-1-2-4-20/h7-10,15-16,20,22-23H,1-4,11-14H2.
What are the key properties of 5-[2-[4-(4-cyclopentylcyclohexyl)phenyl]ethynyl]-1,3-difluoro-2-isothiocyanatobenzene?
5-[2-[4-(4-cyclopentylcyclohexyl)phenyl]ethynyl]-1,3-difluoro-2-isothiocyanatobenzene has a molecular weight of 421.56 g/mol, XLogP of 7.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(4-cyclopentylcyclohexyl)phenyl]ethynyl]-1,3-difluoro-2-isothiocyanatobenzene is sourced from PubChem (CID 146262152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).