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

C17H24F3NOS — CID 142880378

IUPACethane;(1E,3S,5E)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)nona-1,5,8-trien-3-ol
SMILESC=CC/C(=C\C[C@H](O)/C(C)=C/c1csc(C)n1)C(F)(F)F.CC
InChIInChI=1S/C15H18F3NOS.C2H6/c1-4-5-12(15(16,17)18)6-7-14(20)10(2)8-13-9-21-11(3)19-13;1-2/h4,6,8-9,14,20H,1,5,7H2,2-3H3;1-2H3/b10-8+,12-6+;/t14-;/m0./s1
InChIKeyKZBGNGZFGDLTFQ-UQYVIFGOSA-N
MW347.45 g/mol
LogP5.70
Rot. Bonds6

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

ethane;(1E,3S,5E)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)nona-1,5,8-trien-3-ol (PubChem CID 142880378) has the molecular formula C17H24F3NOS and a molecular weight of 347.45 g/mol. Its IUPAC name is ethane;(1E,3S,5E)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)nona-1,5,8-trien-3-ol.

Molecular Properties

Compound Nameethane;(1E,3S,5E)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)nona-1,5,8-trien-3-ol
PubChem CID142880378
Molecular FormulaC17H24F3NOS
Molecular Weight347.45 g/mol
Exact Mass347.15
IUPAC Nameethane;(1E,3S,5E)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)nona-1,5,8-trien-3-ol
SMILESC=CC/C(=C\C[C@H](O)/C(C)=C/c1csc(C)n1)C(F)(F)F.CC
InChIInChI=1S/C15H18F3NOS.C2H6/c1-4-5-12(15(16,17)18)6-7-14(20)10(2)8-13-9-21-11(3)19-13;1-2/h4,6,8-9,14,20H,1,5,7H2,2-3H3;1-2H3/b10-8+,12-6+;/t14-;/m0./s1
InChIKeyKZBGNGZFGDLTFQ-UQYVIFGOSA-N
XLogP5.70
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.45
LogP ≤ 55.70
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 ethane;(1E,3S,5E)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)nona-1,5,8-trien-3-ol?
The IUPAC name of ethane;(1E,3S,5E)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)nona-1,5,8-trien-3-ol (CID 142880378) is ethane;(1E,3S,5E)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)nona-1,5,8-trien-3-ol.
What is the SMILES notation for ethane;(1E,3S,5E)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)nona-1,5,8-trien-3-ol?
The canonical SMILES for ethane;(1E,3S,5E)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)nona-1,5,8-trien-3-ol is C=CC/C(=C\C[C@H](O)/C(C)=C/c1csc(C)n1)C(F)(F)F.CC.
What is the InChIKey of ethane;(1E,3S,5E)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)nona-1,5,8-trien-3-ol?
The InChIKey is KZBGNGZFGDLTFQ-UQYVIFGOSA-N. The full InChI is InChI=1S/C15H18F3NOS.C2H6/c1-4-5-12(15(16,17)18)6-7-14(20)10(2)8-13-9-21-11(3)19-13;1-2/h4,6,8-9,14,20H,1,5,7H2,2-3H3;1-2H3/b10-8+,12-6+;/t14-;/m0./s1.
What are the key properties of ethane;(1E,3S,5E)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)nona-1,5,8-trien-3-ol?
ethane;(1E,3S,5E)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)nona-1,5,8-trien-3-ol has a molecular weight of 347.45 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1E,3S,5E)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)nona-1,5,8-trien-3-ol is sourced from PubChem (CID 142880378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).