[4-[2-[4-(cyclopenten-1-ylmethoxy)phenyl]ethynyl]-2-fluorophenyl] thiocyanate

C21H16FNOS — CID 170246837

IUPAC[4-[2-[4-(cyclopenten-1-ylmethoxy)phenyl]ethynyl]-2-fluorophenyl] thiocyanate
SMILESN#CSc1ccc(C#Cc2ccc(OCC3=CCCC3)cc2)cc1F
InChIInChI=1S/C21H16FNOS/c22-20-13-17(9-12-21(20)25-15-23)6-5-16-7-10-19(11-8-16)24-14-18-3-1-2-4-18/h3,7-13H,1-2,4,14H2
InChIKeyLYFHUWAAINGWNY-UHFFFAOYSA-N
MW349.43 g/mol
LogP5.29
Rot. Bonds4

About [4-[2-[4-(cyclopenten-1-ylmethoxy)phenyl]ethynyl]-2-fluorophenyl] thiocyanate

[4-[2-[4-(cyclopenten-1-ylmethoxy)phenyl]ethynyl]-2-fluorophenyl] thiocyanate (PubChem CID 170246837) has the molecular formula C21H16FNOS and a molecular weight of 349.43 g/mol. Its IUPAC name is [4-[2-[4-(cyclopenten-1-ylmethoxy)phenyl]ethynyl]-2-fluorophenyl] thiocyanate.

Molecular Properties

Compound Name[4-[2-[4-(cyclopenten-1-ylmethoxy)phenyl]ethynyl]-2-fluorophenyl] thiocyanate
PubChem CID170246837
Molecular FormulaC21H16FNOS
Molecular Weight349.43 g/mol
Exact Mass349.09
IUPAC Name[4-[2-[4-(cyclopenten-1-ylmethoxy)phenyl]ethynyl]-2-fluorophenyl] thiocyanate
SMILESN#CSc1ccc(C#Cc2ccc(OCC3=CCCC3)cc2)cc1F
InChIInChI=1S/C21H16FNOS/c22-20-13-17(9-12-21(20)25-15-23)6-5-16-7-10-19(11-8-16)24-14-18-3-1-2-4-18/h3,7-13H,1-2,4,14H2
InChIKeyLYFHUWAAINGWNY-UHFFFAOYSA-N
XLogP5.29
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.43
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[4-(cyclopenten-1-ylmethoxy)phenyl]ethynyl]-1,3-difluoro-2-isothiocyanatobenzene
CID 169279756
1-chloro-4-(cyclopenten-1-ylmethoxy)benzene
CID 131001139
2-[4-[[2-(cyclopenten-1-yl)ethylamino]methyl]phenoxy]acetonitrile
CID 106169750
[2-methyl-4-[2-[4-[4-(trifluoromethoxy)phenyl]phenyl]ethynyl]phenyl] thiocyanate
CID 155260926
1-chloro-4-[2-(4-ethoxyphenyl)ethynyl]-2-fluorobenzene
CID 67858430
2-fluoro-4-[2-(4-pentoxyphenyl)ethynyl]benzonitrile
CID 139767001
5-[2-fluoro-4-[2-[4-[[6-[2-[3-fluoro-4-(5-prop-2-enoyloxypentylsulfanyl)phenyl]ethynyl]naphthalen-2-yl]methoxy]phenyl]ethynyl]phenyl]sulfanylpentyl prop-2-enoate
CID 167346124
1,2-difluoro-4-[2-(4-hexoxyphenyl)ethynyl]benzene
CID 67858071
4-[2-(4-cyanophenoxy)ethoxy]-3-fluorobenzonitrile
CID 103792210
[2,6-difluoro-4-[2-(4-methylphenyl)ethynyl]phenyl] thiocyanate;ethane
CID 145192915
[2,6-difluoro-4-(2-phenylethynyl)phenyl] thiocyanate
CID 126684326
1,2,3-trifluoro-6-[2-[4-[2-(4-prop-2-enoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139857257

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(cyclopenten-1-ylmethoxy)phenyl]ethynyl]-2-fluorophenyl] thiocyanate?
The IUPAC name of [4-[2-[4-(cyclopenten-1-ylmethoxy)phenyl]ethynyl]-2-fluorophenyl] thiocyanate (CID 170246837) is [4-[2-[4-(cyclopenten-1-ylmethoxy)phenyl]ethynyl]-2-fluorophenyl] thiocyanate.
What is the SMILES notation for [4-[2-[4-(cyclopenten-1-ylmethoxy)phenyl]ethynyl]-2-fluorophenyl] thiocyanate?
The canonical SMILES for [4-[2-[4-(cyclopenten-1-ylmethoxy)phenyl]ethynyl]-2-fluorophenyl] thiocyanate is N#CSc1ccc(C#Cc2ccc(OCC3=CCCC3)cc2)cc1F.
What is the InChIKey of [4-[2-[4-(cyclopenten-1-ylmethoxy)phenyl]ethynyl]-2-fluorophenyl] thiocyanate?
The InChIKey is LYFHUWAAINGWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FNOS/c22-20-13-17(9-12-21(20)25-15-23)6-5-16-7-10-19(11-8-16)24-14-18-3-1-2-4-18/h3,7-13H,1-2,4,14H2.
What are the key properties of [4-[2-[4-(cyclopenten-1-ylmethoxy)phenyl]ethynyl]-2-fluorophenyl] thiocyanate?
[4-[2-[4-(cyclopenten-1-ylmethoxy)phenyl]ethynyl]-2-fluorophenyl] thiocyanate has a molecular weight of 349.43 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(cyclopenten-1-ylmethoxy)phenyl]ethynyl]-2-fluorophenyl] thiocyanate is sourced from PubChem (CID 170246837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).