4-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-2-fluoro-1-isothiocyanatobenzene

C23H16FNS — CID 101361583

IUPAC4-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-2-fluoro-1-isothiocyanatobenzene
SMILESCCc1ccc(-c2ccc(C#Cc3ccc(N=C=S)c(F)c3)cc2)cc1
InChIInChI=1S/C23H16FNS/c1-2-17-5-10-20(11-6-17)21-12-7-18(8-13-21)3-4-19-9-14-23(25-16-26)22(24)15-19/h5-15H,2H2,1H3
InChIKeyYPDVDZWGFFECCX-UHFFFAOYSA-N
MW357.45 g/mol
LogP6.19
Rot. Bonds3

About 4-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-2-fluoro-1-isothiocyanatobenzene

4-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-2-fluoro-1-isothiocyanatobenzene (PubChem CID 101361583) has the molecular formula C23H16FNS and a molecular weight of 357.45 g/mol. Its IUPAC name is 4-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-2-fluoro-1-isothiocyanatobenzene.

Molecular Properties

Compound Name4-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-2-fluoro-1-isothiocyanatobenzene
PubChem CID101361583
Molecular FormulaC23H16FNS
Molecular Weight357.45 g/mol
Exact Mass357.10
IUPAC Name4-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-2-fluoro-1-isothiocyanatobenzene
SMILESCCc1ccc(-c2ccc(C#Cc3ccc(N=C=S)c(F)c3)cc2)cc1
InChIInChI=1S/C23H16FNS/c1-2-17-5-10-20(11-6-17)21-12-7-18(8-13-21)3-4-19-9-14-23(25-16-26)22(24)15-19/h5-15H,2H2,1H3
InChIKeyYPDVDZWGFFECCX-UHFFFAOYSA-N
XLogP6.19
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.45
LogP ≤ 56.19
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

2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 171752265
1-[4-(4-ethylphenyl)phenyl]-2,5-difluoro-4-isothiocyanatobenzene
CID 165392350
4-(4-ethylphenyl)-2-fluoro-1-[2-(4-isothiocyanatophenyl)ethynyl]benzene
CID 129308601
1-(4-butylphenyl)-2,3-difluoro-4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]benzene
CID 170532827
1,3-dichloro-5-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-2-isothiocyanatobenzene
CID 170414511
5-ethyl-1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]benzene
CID 171752430
2-fluoro-1-isothiocyanato-4-[4-(4-pentylphenyl)phenyl]benzene
CID 88868580
5-[2-(4-ethylphenyl)ethynyl]-1,3-difluoro-2-(2-isothiocyanatoethynyl)benzene
CID 176767967
1,4-difluoro-2-isothiocyanato-5-[2-(4-propylphenyl)ethynyl]benzene
CID 165392340
2-ethyl-1-[2-(3-ethyl-4-isothiocyanatophenyl)ethynyl]-4-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene
CID 101366720
4-[2-(4-ethylphenyl)ethynyl]-2-fluorophenol
CID 170842246
2-butyl-5-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]thiophene
CID 178054290

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-2-fluoro-1-isothiocyanatobenzene?
The IUPAC name of 4-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-2-fluoro-1-isothiocyanatobenzene (CID 101361583) is 4-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-2-fluoro-1-isothiocyanatobenzene.
What is the SMILES notation for 4-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-2-fluoro-1-isothiocyanatobenzene?
The canonical SMILES for 4-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-2-fluoro-1-isothiocyanatobenzene is CCc1ccc(-c2ccc(C#Cc3ccc(N=C=S)c(F)c3)cc2)cc1.
What is the InChIKey of 4-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-2-fluoro-1-isothiocyanatobenzene?
The InChIKey is YPDVDZWGFFECCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FNS/c1-2-17-5-10-20(11-6-17)21-12-7-18(8-13-21)3-4-19-9-14-23(25-16-26)22(24)15-19/h5-15H,2H2,1H3.
What are the key properties of 4-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-2-fluoro-1-isothiocyanatobenzene?
4-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-2-fluoro-1-isothiocyanatobenzene has a molecular weight of 357.45 g/mol, XLogP of 6.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-2-fluoro-1-isothiocyanatobenzene is sourced from PubChem (CID 101361583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).