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

C21H15F2NOS — CID 169279756

IUPAC5-[2-[4-(cyclopenten-1-ylmethoxy)phenyl]ethynyl]-1,3-difluoro-2-isothiocyanatobenzene
SMILESFc1cc(C#Cc2ccc(OCC3=CCCC3)cc2)cc(F)c1N=C=S
InChIInChI=1S/C21H15F2NOS/c22-19-11-17(12-20(23)21(19)24-14-26)6-5-15-7-9-18(10-8-15)25-13-16-3-1-2-4-16/h3,7-12H,1-2,4,13H2
InChIKeyRIJXWOKDRMEEIH-UHFFFAOYSA-N
MW367.42 g/mol
LogP5.59
Rot. Bonds4

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

5-[2-[4-(cyclopenten-1-ylmethoxy)phenyl]ethynyl]-1,3-difluoro-2-isothiocyanatobenzene (PubChem CID 169279756) has the molecular formula C21H15F2NOS and a molecular weight of 367.42 g/mol. Its IUPAC name is 5-[2-[4-(cyclopenten-1-ylmethoxy)phenyl]ethynyl]-1,3-difluoro-2-isothiocyanatobenzene.

Molecular Properties

Compound Name5-[2-[4-(cyclopenten-1-ylmethoxy)phenyl]ethynyl]-1,3-difluoro-2-isothiocyanatobenzene
PubChem CID169279756
Molecular FormulaC21H15F2NOS
Molecular Weight367.42 g/mol
Exact Mass367.08
IUPAC Name5-[2-[4-(cyclopenten-1-ylmethoxy)phenyl]ethynyl]-1,3-difluoro-2-isothiocyanatobenzene
SMILESFc1cc(C#Cc2ccc(OCC3=CCCC3)cc2)cc(F)c1N=C=S
InChIInChI=1S/C21H15F2NOS/c22-19-11-17(12-20(23)21(19)24-14-26)6-5-15-7-9-18(10-8-15)25-13-16-3-1-2-4-16/h3,7-12H,1-2,4,13H2
InChIKeyRIJXWOKDRMEEIH-UHFFFAOYSA-N
XLogP5.59
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.42
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

[4-[2-[4-(cyclopenten-1-ylmethoxy)phenyl]ethynyl]-2-fluorophenyl] thiocyanate
CID 170246837
1,3-difluoro-2-isothiocyanato-5-[2-(4-propoxyphenyl)ethynyl]benzene
CID 101359608
1-chloro-4-(cyclopenten-1-ylmethoxy)benzene
CID 131001139
2-(cyclopenten-1-ylmethyl)-5-[5-(3,5-difluoro-4-isothiocyanatophenyl)thiophen-2-yl]thiophene
CID 178054426
5-[2-[4-(4-cyclopentylcyclohexyl)phenyl]ethynyl]-1,3-difluoro-2-isothiocyanatobenzene
CID 146262152
2-(cyclopenten-1-yl)-5-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]thiophene
CID 178054453
1,3-difluoro-2-isothiocyanato-5-[4-[(4-methylphenyl)methoxy]phenyl]benzene
CID 163880943
2-(cyclopenten-1-yl)-5-[5-(3,5-difluoro-4-isothiocyanatophenyl)thiophen-2-yl]thiophene
CID 178054533
5-[2-[4-(cyclopentylmethoxy)phenyl]ethynyl]-1,3-difluoro-2-(2-isothiocyanatoethynyl)benzene
CID 176767990
2-(cyclopropylmethyl)-5-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethynyl]thiophene
CID 178054566
5-[2-[4-[4-(cyclobutylmethyl)cyclohexyl]cyclohexen-1-yl]ethynyl]-1,3-difluoro-2-isothiocyanatobenzene
CID 170936781
4-[2-[4-(3,5-difluoro-4-isothiocyanatophenyl)phenyl]ethynyl]-3-ethylphenol
CID 165392345

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(cyclopenten-1-ylmethoxy)phenyl]ethynyl]-1,3-difluoro-2-isothiocyanatobenzene?
The IUPAC name of 5-[2-[4-(cyclopenten-1-ylmethoxy)phenyl]ethynyl]-1,3-difluoro-2-isothiocyanatobenzene (CID 169279756) is 5-[2-[4-(cyclopenten-1-ylmethoxy)phenyl]ethynyl]-1,3-difluoro-2-isothiocyanatobenzene.
What is the SMILES notation for 5-[2-[4-(cyclopenten-1-ylmethoxy)phenyl]ethynyl]-1,3-difluoro-2-isothiocyanatobenzene?
The canonical SMILES for 5-[2-[4-(cyclopenten-1-ylmethoxy)phenyl]ethynyl]-1,3-difluoro-2-isothiocyanatobenzene is Fc1cc(C#Cc2ccc(OCC3=CCCC3)cc2)cc(F)c1N=C=S.
What is the InChIKey of 5-[2-[4-(cyclopenten-1-ylmethoxy)phenyl]ethynyl]-1,3-difluoro-2-isothiocyanatobenzene?
The InChIKey is RIJXWOKDRMEEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2NOS/c22-19-11-17(12-20(23)21(19)24-14-26)6-5-15-7-9-18(10-8-15)25-13-16-3-1-2-4-16/h3,7-12H,1-2,4,13H2.
What are the key properties of 5-[2-[4-(cyclopenten-1-ylmethoxy)phenyl]ethynyl]-1,3-difluoro-2-isothiocyanatobenzene?
5-[2-[4-(cyclopenten-1-ylmethoxy)phenyl]ethynyl]-1,3-difluoro-2-isothiocyanatobenzene has a molecular weight of 367.42 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(cyclopenten-1-ylmethoxy)phenyl]ethynyl]-1,3-difluoro-2-isothiocyanatobenzene is sourced from PubChem (CID 169279756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).