5-[2-(4-ethylphenyl)ethynyl]-1,3-difluoro-2-(2-isothiocyanatoethynyl)benzene

C19H11F2NS — CID 176767967

IUPAC5-[2-(4-ethylphenyl)ethynyl]-1,3-difluoro-2-(2-isothiocyanatoethynyl)benzene
SMILESCCc1ccc(C#Cc2cc(F)c(C#CN=C=S)c(F)c2)cc1
InChIInChI=1S/C19H11F2NS/c1-2-14-3-5-15(6-4-14)7-8-16-11-18(20)17(19(21)12-16)9-10-22-13-23/h3-6,11-12H,2H2,1H3
InChIKeyRXIZTTKORSCPQS-UHFFFAOYSA-N
MW323.37 g/mol
LogP4.34
Rot. Bonds1

About 5-[2-(4-ethylphenyl)ethynyl]-1,3-difluoro-2-(2-isothiocyanatoethynyl)benzene

5-[2-(4-ethylphenyl)ethynyl]-1,3-difluoro-2-(2-isothiocyanatoethynyl)benzene (PubChem CID 176767967) has the molecular formula C19H11F2NS and a molecular weight of 323.37 g/mol. Its IUPAC name is 5-[2-(4-ethylphenyl)ethynyl]-1,3-difluoro-2-(2-isothiocyanatoethynyl)benzene.

Molecular Properties

Compound Name5-[2-(4-ethylphenyl)ethynyl]-1,3-difluoro-2-(2-isothiocyanatoethynyl)benzene
PubChem CID176767967
Molecular FormulaC19H11F2NS
Molecular Weight323.37 g/mol
Exact Mass323.06
IUPAC Name5-[2-(4-ethylphenyl)ethynyl]-1,3-difluoro-2-(2-isothiocyanatoethynyl)benzene
SMILESCCc1ccc(C#Cc2cc(F)c(C#CN=C=S)c(F)c2)cc1
InChIInChI=1S/C19H11F2NS/c1-2-14-3-5-15(6-4-14)7-8-16-11-18(20)17(19(21)12-16)9-10-22-13-23/h3-6,11-12H,2H2,1H3
InChIKeyRXIZTTKORSCPQS-UHFFFAOYSA-N
XLogP4.34
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 54.34
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

1,3-difluoro-2-(2-isothiocyanatoethynyl)-5-[2-[4-(4-methylphenyl)phenyl]ethynyl]benzene
CID 168948701
5-[2-[4-[2-[4-(cyclopropylmethyl)phenyl]ethynyl]phenyl]ethynyl]-1,3-difluoro-2-(2-isothiocyanatoethynyl)benzene
CID 176768016
1,3-difluoro-5-(2-isothiocyanatoethynyl)-2-[2-[4-(4-methylphenyl)phenyl]ethynyl]benzene
CID 168948683
5-[2-(4-butylphenyl)ethynyl]-2-[2-(4-ethylphenyl)ethynyl]-1,3-difluorobenzene
CID 54272628
5-[2-[4-(cyclopentylmethoxy)phenyl]ethynyl]-1,3-difluoro-2-(2-isothiocyanatoethynyl)benzene
CID 176767990
4-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-2-fluoro-1-isothiocyanatobenzene
CID 101361583
5-ethyl-1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]benzene
CID 171752430
4-[2-(4-ethylphenyl)ethynyl]-2-fluorophenol
CID 170842246
1,3-difluoro-2-[2-(4-hexylphenyl)ethynyl]-5-[2-(4-octylphenyl)ethynyl]benzene
CID 18959989
1,3-difluoro-2,5-bis[2-(4-octylphenyl)ethynyl]benzene
CID 18959970
6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]naphthalene
CID 139850630
1,3-difluoro-5-[2-(4-methylphenyl)ethynyl]-2-[2-(4-pentylphenyl)ethynyl]benzene
CID 54182701

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-ethylphenyl)ethynyl]-1,3-difluoro-2-(2-isothiocyanatoethynyl)benzene?
The IUPAC name of 5-[2-(4-ethylphenyl)ethynyl]-1,3-difluoro-2-(2-isothiocyanatoethynyl)benzene (CID 176767967) is 5-[2-(4-ethylphenyl)ethynyl]-1,3-difluoro-2-(2-isothiocyanatoethynyl)benzene.
What is the SMILES notation for 5-[2-(4-ethylphenyl)ethynyl]-1,3-difluoro-2-(2-isothiocyanatoethynyl)benzene?
The canonical SMILES for 5-[2-(4-ethylphenyl)ethynyl]-1,3-difluoro-2-(2-isothiocyanatoethynyl)benzene is CCc1ccc(C#Cc2cc(F)c(C#CN=C=S)c(F)c2)cc1.
What is the InChIKey of 5-[2-(4-ethylphenyl)ethynyl]-1,3-difluoro-2-(2-isothiocyanatoethynyl)benzene?
The InChIKey is RXIZTTKORSCPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F2NS/c1-2-14-3-5-15(6-4-14)7-8-16-11-18(20)17(19(21)12-16)9-10-22-13-23/h3-6,11-12H,2H2,1H3.
What are the key properties of 5-[2-(4-ethylphenyl)ethynyl]-1,3-difluoro-2-(2-isothiocyanatoethynyl)benzene?
5-[2-(4-ethylphenyl)ethynyl]-1,3-difluoro-2-(2-isothiocyanatoethynyl)benzene has a molecular weight of 323.37 g/mol, XLogP of 4.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-ethylphenyl)ethynyl]-1,3-difluoro-2-(2-isothiocyanatoethynyl)benzene is sourced from PubChem (CID 176767967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).