1-[(E)-4-(4-fluorophenyl)-2-hexylsulfanylbut-3-enyl]imidazole

C19H25FN2S — CID 21415226

IUPAC1-[(E)-4-(4-fluorophenyl)-2-hexylsulfanylbut-3-enyl]imidazole
SMILESCCCCCCSC(/C=C/c1ccc(F)cc1)Cn1ccnc1
InChIInChI=1S/C19H25FN2S/c1-2-3-4-5-14-23-19(15-22-13-12-21-16-22)11-8-17-6-9-18(20)10-7-17/h6-13,16,19H,2-5,14-15H2,1H3/b11-8+
InChIKeyWGMAIOXDNIEMSA-DHZHZOJOSA-N
MW332.49 g/mol
LogP5.42
Rot. Bonds10

About 1-[(E)-4-(4-fluorophenyl)-2-hexylsulfanylbut-3-enyl]imidazole

1-[(E)-4-(4-fluorophenyl)-2-hexylsulfanylbut-3-enyl]imidazole (PubChem CID 21415226) has the molecular formula C19H25FN2S and a molecular weight of 332.49 g/mol. Its IUPAC name is 1-[(E)-4-(4-fluorophenyl)-2-hexylsulfanylbut-3-enyl]imidazole.

Molecular Properties

Compound Name1-[(E)-4-(4-fluorophenyl)-2-hexylsulfanylbut-3-enyl]imidazole
PubChem CID21415226
Molecular FormulaC19H25FN2S
Molecular Weight332.49 g/mol
Exact Mass332.17
IUPAC Name1-[(E)-4-(4-fluorophenyl)-2-hexylsulfanylbut-3-enyl]imidazole
SMILESCCCCCCSC(/C=C/c1ccc(F)cc1)Cn1ccnc1
InChIInChI=1S/C19H25FN2S/c1-2-3-4-5-14-23-19(15-22-13-12-21-16-22)11-8-17-6-9-18(20)10-7-17/h6-13,16,19H,2-5,14-15H2,1H3/b11-8+
InChIKeyWGMAIOXDNIEMSA-DHZHZOJOSA-N
XLogP5.42
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.49
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-(4-fluorophenyl)-2-hexylsulfanylbut-3-enyl]imidazole?
The IUPAC name of 1-[(E)-4-(4-fluorophenyl)-2-hexylsulfanylbut-3-enyl]imidazole (CID 21415226) is 1-[(E)-4-(4-fluorophenyl)-2-hexylsulfanylbut-3-enyl]imidazole.
What is the SMILES notation for 1-[(E)-4-(4-fluorophenyl)-2-hexylsulfanylbut-3-enyl]imidazole?
The canonical SMILES for 1-[(E)-4-(4-fluorophenyl)-2-hexylsulfanylbut-3-enyl]imidazole is CCCCCCSC(/C=C/c1ccc(F)cc1)Cn1ccnc1.
What is the InChIKey of 1-[(E)-4-(4-fluorophenyl)-2-hexylsulfanylbut-3-enyl]imidazole?
The InChIKey is WGMAIOXDNIEMSA-DHZHZOJOSA-N. The full InChI is InChI=1S/C19H25FN2S/c1-2-3-4-5-14-23-19(15-22-13-12-21-16-22)11-8-17-6-9-18(20)10-7-17/h6-13,16,19H,2-5,14-15H2,1H3/b11-8+.
What are the key properties of 1-[(E)-4-(4-fluorophenyl)-2-hexylsulfanylbut-3-enyl]imidazole?
1-[(E)-4-(4-fluorophenyl)-2-hexylsulfanylbut-3-enyl]imidazole has a molecular weight of 332.49 g/mol, XLogP of 5.42, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-(4-fluorophenyl)-2-hexylsulfanylbut-3-enyl]imidazole is sourced from PubChem (CID 21415226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).