(1E,3S,5E)-1-(2-ethyl-1,3-thiazol-4-yl)-2-methyl-6-(trifluoromethyl)nona-1,5,8-trien-3-ol

C16H20F3NOS — CID 90309871

IUPAC(1E,3S,5E)-1-(2-ethyl-1,3-thiazol-4-yl)-2-methyl-6-(trifluoromethyl)nona-1,5,8-trien-3-ol
SMILESC=CC/C(=C\C[C@H](O)/C(C)=C/c1csc(CC)n1)C(F)(F)F
InChIInChI=1S/C16H20F3NOS/c1-4-6-12(16(17,18)19)7-8-14(21)11(3)9-13-10-22-15(5-2)20-13/h4,7,9-10,14,21H,1,5-6,8H2,2-3H3/b11-9+,12-7+/t14-/m0/s1
InChIKeyFPYRBKHFYQKXIG-WRYMYNDYSA-N
MW331.40 g/mol
LogP4.92
Rot. Bonds7

About (1E,3S,5E)-1-(2-ethyl-1,3-thiazol-4-yl)-2-methyl-6-(trifluoromethyl)nona-1,5,8-trien-3-ol

(1E,3S,5E)-1-(2-ethyl-1,3-thiazol-4-yl)-2-methyl-6-(trifluoromethyl)nona-1,5,8-trien-3-ol (PubChem CID 90309871) has the molecular formula C16H20F3NOS and a molecular weight of 331.40 g/mol. Its IUPAC name is (1E,3S,5E)-1-(2-ethyl-1,3-thiazol-4-yl)-2-methyl-6-(trifluoromethyl)nona-1,5,8-trien-3-ol.

Molecular Properties

Compound Name(1E,3S,5E)-1-(2-ethyl-1,3-thiazol-4-yl)-2-methyl-6-(trifluoromethyl)nona-1,5,8-trien-3-ol
PubChem CID90309871
Molecular FormulaC16H20F3NOS
Molecular Weight331.40 g/mol
Exact Mass331.12
IUPAC Name(1E,3S,5E)-1-(2-ethyl-1,3-thiazol-4-yl)-2-methyl-6-(trifluoromethyl)nona-1,5,8-trien-3-ol
SMILESC=CC/C(=C\C[C@H](O)/C(C)=C/c1csc(CC)n1)C(F)(F)F
InChIInChI=1S/C16H20F3NOS/c1-4-6-12(16(17,18)19)7-8-14(21)11(3)9-13-10-22-15(5-2)20-13/h4,7,9-10,14,21H,1,5-6,8H2,2-3H3/b11-9+,12-7+/t14-/m0/s1
InChIKeyFPYRBKHFYQKXIG-WRYMYNDYSA-N
XLogP4.92
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,3S,5E)-1-(2-ethyl-1,3-thiazol-4-yl)-2-methyl-6-(trifluoromethyl)nona-1,5,8-trien-3-ol?
The IUPAC name of (1E,3S,5E)-1-(2-ethyl-1,3-thiazol-4-yl)-2-methyl-6-(trifluoromethyl)nona-1,5,8-trien-3-ol (CID 90309871) is (1E,3S,5E)-1-(2-ethyl-1,3-thiazol-4-yl)-2-methyl-6-(trifluoromethyl)nona-1,5,8-trien-3-ol.
What is the SMILES notation for (1E,3S,5E)-1-(2-ethyl-1,3-thiazol-4-yl)-2-methyl-6-(trifluoromethyl)nona-1,5,8-trien-3-ol?
The canonical SMILES for (1E,3S,5E)-1-(2-ethyl-1,3-thiazol-4-yl)-2-methyl-6-(trifluoromethyl)nona-1,5,8-trien-3-ol is C=CC/C(=C\C[C@H](O)/C(C)=C/c1csc(CC)n1)C(F)(F)F.
What is the InChIKey of (1E,3S,5E)-1-(2-ethyl-1,3-thiazol-4-yl)-2-methyl-6-(trifluoromethyl)nona-1,5,8-trien-3-ol?
The InChIKey is FPYRBKHFYQKXIG-WRYMYNDYSA-N. The full InChI is InChI=1S/C16H20F3NOS/c1-4-6-12(16(17,18)19)7-8-14(21)11(3)9-13-10-22-15(5-2)20-13/h4,7,9-10,14,21H,1,5-6,8H2,2-3H3/b11-9+,12-7+/t14-/m0/s1.
What are the key properties of (1E,3S,5E)-1-(2-ethyl-1,3-thiazol-4-yl)-2-methyl-6-(trifluoromethyl)nona-1,5,8-trien-3-ol?
(1E,3S,5E)-1-(2-ethyl-1,3-thiazol-4-yl)-2-methyl-6-(trifluoromethyl)nona-1,5,8-trien-3-ol has a molecular weight of 331.40 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3S,5E)-1-(2-ethyl-1,3-thiazol-4-yl)-2-methyl-6-(trifluoromethyl)nona-1,5,8-trien-3-ol is sourced from PubChem (CID 90309871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).