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

C15H18F3NOS — CID 90824217

IUPAC(3S)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)nona-1,5,8-trien-3-ol
SMILESC=CCC(=CC[C@H](O)C(C)=Cc1csc(C)n1)C(F)(F)F
InChIInChI=1S/C15H18F3NOS/c1-4-5-12(15(16,17)18)6-7-14(20)10(2)8-13-9-21-11(3)19-13/h4,6,8-9,14,20H,1,5,7H2,2-3H3/t14-/m0/s1
InChIKeyXUFVPXSPBDXGJY-AWEZNQCLSA-N
MW317.38 g/mol
LogP4.67
Rot. Bonds6

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

(3S)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)nona-1,5,8-trien-3-ol (PubChem CID 90824217) has the molecular formula C15H18F3NOS and a molecular weight of 317.38 g/mol. Its IUPAC name is (3S)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)nona-1,5,8-trien-3-ol.

Molecular Properties

Compound Name(3S)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)nona-1,5,8-trien-3-ol
PubChem CID90824217
Molecular FormulaC15H18F3NOS
Molecular Weight317.38 g/mol
Exact Mass317.11
IUPAC Name(3S)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)nona-1,5,8-trien-3-ol
SMILESC=CCC(=CC[C@H](O)C(C)=Cc1csc(C)n1)C(F)(F)F
InChIInChI=1S/C15H18F3NOS/c1-4-5-12(15(16,17)18)6-7-14(20)10(2)8-13-9-21-11(3)19-13/h4,6,8-9,14,20H,1,5,7H2,2-3H3/t14-/m0/s1
InChIKeyXUFVPXSPBDXGJY-AWEZNQCLSA-N
XLogP4.67
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 54.67
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 (3S)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)nona-1,5,8-trien-3-ol?
The IUPAC name of (3S)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)nona-1,5,8-trien-3-ol (CID 90824217) is (3S)-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 (3S)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)nona-1,5,8-trien-3-ol?
The canonical SMILES for (3S)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)nona-1,5,8-trien-3-ol is C=CCC(=CC[C@H](O)C(C)=Cc1csc(C)n1)C(F)(F)F.
What is the InChIKey of (3S)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)nona-1,5,8-trien-3-ol?
The InChIKey is XUFVPXSPBDXGJY-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H18F3NOS/c1-4-5-12(15(16,17)18)6-7-14(20)10(2)8-13-9-21-11(3)19-13/h4,6,8-9,14,20H,1,5,7H2,2-3H3/t14-/m0/s1.
What are the key properties of (3S)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)nona-1,5,8-trien-3-ol?
(3S)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)nona-1,5,8-trien-3-ol has a molecular weight of 317.38 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)nona-1,5,8-trien-3-ol is sourced from PubChem (CID 90824217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).