4-phenyl-2-(5,6,6-trifluorohex-5-enylsulfinyl)-1,3-thiazole

C15H14F3NOS2 — CID 15906478

IUPAC4-phenyl-2-(5,6,6-trifluorohex-5-enylsulfinyl)-1,3-thiazole
SMILESO=S(CCCCC(F)=C(F)F)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C15H14F3NOS2/c16-12(14(17)18)8-4-5-9-22(20)15-19-13(10-21-15)11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2
InChIKeyPFMBXJKPLROCJR-UHFFFAOYSA-N
MW345.41 g/mol
LogP5.17
Rot. Bonds7

About 4-phenyl-2-(5,6,6-trifluorohex-5-enylsulfinyl)-1,3-thiazole

4-phenyl-2-(5,6,6-trifluorohex-5-enylsulfinyl)-1,3-thiazole (PubChem CID 15906478) has the molecular formula C15H14F3NOS2 and a molecular weight of 345.41 g/mol. Its IUPAC name is 4-phenyl-2-(5,6,6-trifluorohex-5-enylsulfinyl)-1,3-thiazole.

Molecular Properties

Compound Name4-phenyl-2-(5,6,6-trifluorohex-5-enylsulfinyl)-1,3-thiazole
PubChem CID15906478
Molecular FormulaC15H14F3NOS2
Molecular Weight345.41 g/mol
Exact Mass345.05
IUPAC Name4-phenyl-2-(5,6,6-trifluorohex-5-enylsulfinyl)-1,3-thiazole
SMILESO=S(CCCCC(F)=C(F)F)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C15H14F3NOS2/c16-12(14(17)18)8-4-5-9-22(20)15-19-13(10-21-15)11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2
InChIKeyPFMBXJKPLROCJR-UHFFFAOYSA-N
XLogP5.17
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.41
LogP ≤ 55.17
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 4-phenyl-2-(5,6,6-trifluorohex-5-enylsulfinyl)-1,3-thiazole?
The IUPAC name of 4-phenyl-2-(5,6,6-trifluorohex-5-enylsulfinyl)-1,3-thiazole (CID 15906478) is 4-phenyl-2-(5,6,6-trifluorohex-5-enylsulfinyl)-1,3-thiazole.
What is the SMILES notation for 4-phenyl-2-(5,6,6-trifluorohex-5-enylsulfinyl)-1,3-thiazole?
The canonical SMILES for 4-phenyl-2-(5,6,6-trifluorohex-5-enylsulfinyl)-1,3-thiazole is O=S(CCCCC(F)=C(F)F)c1nc(-c2ccccc2)cs1.
What is the InChIKey of 4-phenyl-2-(5,6,6-trifluorohex-5-enylsulfinyl)-1,3-thiazole?
The InChIKey is PFMBXJKPLROCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NOS2/c16-12(14(17)18)8-4-5-9-22(20)15-19-13(10-21-15)11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2.
What are the key properties of 4-phenyl-2-(5,6,6-trifluorohex-5-enylsulfinyl)-1,3-thiazole?
4-phenyl-2-(5,6,6-trifluorohex-5-enylsulfinyl)-1,3-thiazole has a molecular weight of 345.41 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-(5,6,6-trifluorohex-5-enylsulfinyl)-1,3-thiazole is sourced from PubChem (CID 15906478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).