2-[2-ethylsulfanyl-4-(trifluoromethyl)phenyl]-5-[(Z)-3-iodoprop-1-enyl]-1-methylimidazole

C16H16F3IN2S — CID 163743610

IUPAC2-[2-ethylsulfanyl-4-(trifluoromethyl)phenyl]-5-[(Z)-3-iodoprop-1-enyl]-1-methylimidazole
SMILESCCSc1cc(C(F)(F)F)ccc1-c1ncc(/C=C\CI)n1C
InChIInChI=1S/C16H16F3IN2S/c1-3-23-14-9-11(16(17,18)19)6-7-13(14)15-21-10-12(22(15)2)5-4-8-20/h4-7,9-10H,3,8H2,1-2H3/b5-4-
InChIKeyLJWQXUHEGIKQLS-PLNGDYQASA-N
MW452.28 g/mol
LogP5.67
Rot. Bonds5

About 2-[2-ethylsulfanyl-4-(trifluoromethyl)phenyl]-5-[(Z)-3-iodoprop-1-enyl]-1-methylimidazole

2-[2-ethylsulfanyl-4-(trifluoromethyl)phenyl]-5-[(Z)-3-iodoprop-1-enyl]-1-methylimidazole (PubChem CID 163743610) has the molecular formula C16H16F3IN2S and a molecular weight of 452.28 g/mol. Its IUPAC name is 2-[2-ethylsulfanyl-4-(trifluoromethyl)phenyl]-5-[(Z)-3-iodoprop-1-enyl]-1-methylimidazole.

Molecular Properties

Compound Name2-[2-ethylsulfanyl-4-(trifluoromethyl)phenyl]-5-[(Z)-3-iodoprop-1-enyl]-1-methylimidazole
PubChem CID163743610
Molecular FormulaC16H16F3IN2S
Molecular Weight452.28 g/mol
Exact Mass452.00
IUPAC Name2-[2-ethylsulfanyl-4-(trifluoromethyl)phenyl]-5-[(Z)-3-iodoprop-1-enyl]-1-methylimidazole
SMILESCCSc1cc(C(F)(F)F)ccc1-c1ncc(/C=C\CI)n1C
InChIInChI=1S/C16H16F3IN2S/c1-3-23-14-9-11(16(17,18)19)6-7-13(14)15-21-10-12(22(15)2)5-4-8-20/h4-7,9-10H,3,8H2,1-2H3/b5-4-
InChIKeyLJWQXUHEGIKQLS-PLNGDYQASA-N
XLogP5.67
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.28
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethylsulfanyl-4-(trifluoromethyl)phenyl]-5-[(Z)-3-iodoprop-1-enyl]-1-methylimidazole?
The IUPAC name of 2-[2-ethylsulfanyl-4-(trifluoromethyl)phenyl]-5-[(Z)-3-iodoprop-1-enyl]-1-methylimidazole (CID 163743610) is 2-[2-ethylsulfanyl-4-(trifluoromethyl)phenyl]-5-[(Z)-3-iodoprop-1-enyl]-1-methylimidazole.
What is the SMILES notation for 2-[2-ethylsulfanyl-4-(trifluoromethyl)phenyl]-5-[(Z)-3-iodoprop-1-enyl]-1-methylimidazole?
The canonical SMILES for 2-[2-ethylsulfanyl-4-(trifluoromethyl)phenyl]-5-[(Z)-3-iodoprop-1-enyl]-1-methylimidazole is CCSc1cc(C(F)(F)F)ccc1-c1ncc(/C=C\CI)n1C.
What is the InChIKey of 2-[2-ethylsulfanyl-4-(trifluoromethyl)phenyl]-5-[(Z)-3-iodoprop-1-enyl]-1-methylimidazole?
The InChIKey is LJWQXUHEGIKQLS-PLNGDYQASA-N. The full InChI is InChI=1S/C16H16F3IN2S/c1-3-23-14-9-11(16(17,18)19)6-7-13(14)15-21-10-12(22(15)2)5-4-8-20/h4-7,9-10H,3,8H2,1-2H3/b5-4-.
What are the key properties of 2-[2-ethylsulfanyl-4-(trifluoromethyl)phenyl]-5-[(Z)-3-iodoprop-1-enyl]-1-methylimidazole?
2-[2-ethylsulfanyl-4-(trifluoromethyl)phenyl]-5-[(Z)-3-iodoprop-1-enyl]-1-methylimidazole has a molecular weight of 452.28 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethylsulfanyl-4-(trifluoromethyl)phenyl]-5-[(Z)-3-iodoprop-1-enyl]-1-methylimidazole is sourced from PubChem (CID 163743610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).