9-methoxy-1-methyl-2-(trifluoromethyl)thioxanthen-9-ol

C16H13F3O2S — CID 154352134

IUPAC9-methoxy-1-methyl-2-(trifluoromethyl)thioxanthen-9-ol
SMILESCOC1(O)c2ccccc2Sc2ccc(C(F)(F)F)c(C)c21
InChIInChI=1S/C16H13F3O2S/c1-9-10(16(17,18)19)7-8-13-14(9)15(20,21-2)11-5-3-4-6-12(11)22-13/h3-8,20H,1-2H3
InChIKeyPXFOGEPTGJELIL-UHFFFAOYSA-N
MW326.34 g/mol
LogP4.32
Rot. Bonds1

About 9-methoxy-1-methyl-2-(trifluoromethyl)thioxanthen-9-ol

9-methoxy-1-methyl-2-(trifluoromethyl)thioxanthen-9-ol (PubChem CID 154352134) has the molecular formula C16H13F3O2S and a molecular weight of 326.34 g/mol. Its IUPAC name is 9-methoxy-1-methyl-2-(trifluoromethyl)thioxanthen-9-ol.

Molecular Properties

Compound Name9-methoxy-1-methyl-2-(trifluoromethyl)thioxanthen-9-ol
PubChem CID154352134
Molecular FormulaC16H13F3O2S
Molecular Weight326.34 g/mol
Exact Mass326.06
IUPAC Name9-methoxy-1-methyl-2-(trifluoromethyl)thioxanthen-9-ol
SMILESCOC1(O)c2ccccc2Sc2ccc(C(F)(F)F)c(C)c21
InChIInChI=1S/C16H13F3O2S/c1-9-10(16(17,18)19)7-8-13-14(9)15(20,21-2)11-5-3-4-6-12(11)22-13/h3-8,20H,1-2H3
InChIKeyPXFOGEPTGJELIL-UHFFFAOYSA-N
XLogP4.32
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-methoxy-1-methyl-2-(trifluoromethyl)thioxanthen-9-ol?
The IUPAC name of 9-methoxy-1-methyl-2-(trifluoromethyl)thioxanthen-9-ol (CID 154352134) is 9-methoxy-1-methyl-2-(trifluoromethyl)thioxanthen-9-ol.
What is the SMILES notation for 9-methoxy-1-methyl-2-(trifluoromethyl)thioxanthen-9-ol?
The canonical SMILES for 9-methoxy-1-methyl-2-(trifluoromethyl)thioxanthen-9-ol is COC1(O)c2ccccc2Sc2ccc(C(F)(F)F)c(C)c21.
What is the InChIKey of 9-methoxy-1-methyl-2-(trifluoromethyl)thioxanthen-9-ol?
The InChIKey is PXFOGEPTGJELIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3O2S/c1-9-10(16(17,18)19)7-8-13-14(9)15(20,21-2)11-5-3-4-6-12(11)22-13/h3-8,20H,1-2H3.
What are the key properties of 9-methoxy-1-methyl-2-(trifluoromethyl)thioxanthen-9-ol?
9-methoxy-1-methyl-2-(trifluoromethyl)thioxanthen-9-ol has a molecular weight of 326.34 g/mol, XLogP of 4.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-1-methyl-2-(trifluoromethyl)thioxanthen-9-ol is sourced from PubChem (CID 154352134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).