9-(methoxymethylidene)-2-(trifluoromethyl)thioxanthene

C16H11F3OS — CID 154191941

IUPAC9-(methoxymethylidene)-2-(trifluoromethyl)thioxanthene
SMILESCOC=C1c2ccccc2Sc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C16H11F3OS/c1-20-9-13-11-4-2-3-5-14(11)21-15-7-6-10(8-12(13)15)16(17,18)19/h2-9H,1H3
InChIKeyAVVKYTHXFZGLID-UHFFFAOYSA-N
MW308.32 g/mol
LogP5.21
Rot. Bonds1

About 9-(methoxymethylidene)-2-(trifluoromethyl)thioxanthene

9-(methoxymethylidene)-2-(trifluoromethyl)thioxanthene (PubChem CID 154191941) has the molecular formula C16H11F3OS and a molecular weight of 308.32 g/mol. Its IUPAC name is 9-(methoxymethylidene)-2-(trifluoromethyl)thioxanthene.

Molecular Properties

Compound Name9-(methoxymethylidene)-2-(trifluoromethyl)thioxanthene
PubChem CID154191941
Molecular FormulaC16H11F3OS
Molecular Weight308.32 g/mol
Exact Mass308.05
IUPAC Name9-(methoxymethylidene)-2-(trifluoromethyl)thioxanthene
SMILESCOC=C1c2ccccc2Sc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C16H11F3OS/c1-20-9-13-11-4-2-3-5-14(11)21-15-7-6-10(8-12(13)15)16(17,18)19/h2-9H,1H3
InChIKeyAVVKYTHXFZGLID-UHFFFAOYSA-N
XLogP5.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.32
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

(Z)-9-allylidene-2-(trifluoromethyl)-9H-thioxanthene
CID 71577550
9-(Prop-2-en-1-ylidene)-2-(trifluoromethyl)-9H-thioxanthene
CID 54355010
2-(trifluoromethyl)-9H-thioxanthene
CID 21780247
2-(trifluoromethyl)-9H-thioxanthene 10-oxide
CID 21591796
2-Trifluoromethyl-thioxanthene hydrochloride
CID 129718924
[(E)-3-ethoxy-4,4,4-trifluoro-1-phenylbut-2-en-2-yl]sulfanylbenzene
CID 10712042
Flupentixol Impurity 6 (E and Z Mixture)
CID 129394332
2-(Trifluoromethyl)thioxanthene-9-thione
CID 20328831
5,6-Dimethyl-3-(trifluoromethyl)benzo[b][1]benzothiepine
CID 21415453
6-Fluoro-9-(prop-2-EN-1-ylidene)-2-(trifluoromethyl)-9H-thioxanthene
CID 53853144
1,3,5-Trimethyl-2-[2-(trifluoromethyl)phenyl]sulfanylbenzene
CID 58715685
6-fluoro-2-propan-2-yl-9H-thioxanthene
CID 69166857

Frequently Asked Questions

What is the IUPAC name of 9-(methoxymethylidene)-2-(trifluoromethyl)thioxanthene?
The IUPAC name of 9-(methoxymethylidene)-2-(trifluoromethyl)thioxanthene (CID 154191941) is 9-(methoxymethylidene)-2-(trifluoromethyl)thioxanthene.
What is the SMILES notation for 9-(methoxymethylidene)-2-(trifluoromethyl)thioxanthene?
The canonical SMILES for 9-(methoxymethylidene)-2-(trifluoromethyl)thioxanthene is COC=C1c2ccccc2Sc2ccc(C(F)(F)F)cc21.
What is the InChIKey of 9-(methoxymethylidene)-2-(trifluoromethyl)thioxanthene?
The InChIKey is AVVKYTHXFZGLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3OS/c1-20-9-13-11-4-2-3-5-14(11)21-15-7-6-10(8-12(13)15)16(17,18)19/h2-9H,1H3.
What are the key properties of 9-(methoxymethylidene)-2-(trifluoromethyl)thioxanthene?
9-(methoxymethylidene)-2-(trifluoromethyl)thioxanthene has a molecular weight of 308.32 g/mol, XLogP of 5.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(methoxymethylidene)-2-(trifluoromethyl)thioxanthene is sourced from PubChem (CID 154191941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).