9-butyl-2-(trifluoromethyl)-9H-thioxanthene

C18H17F3S — CID 143637959

IUPAC9-butyl-2-(trifluoromethyl)-9H-thioxanthene
SMILESCCCCC1c2ccccc2Sc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C18H17F3S/c1-2-3-6-13-14-7-4-5-8-16(14)22-17-10-9-12(11-15(13)17)18(19,20)21/h4-5,7-11,13H,2-3,6H2,1H3
InChIKeyYUXYTYNUKGXVLO-UHFFFAOYSA-N
MW322.40 g/mol
LogP6.49
Rot. Bonds3

About 9-butyl-2-(trifluoromethyl)-9H-thioxanthene

9-butyl-2-(trifluoromethyl)-9H-thioxanthene (PubChem CID 143637959) has the molecular formula C18H17F3S and a molecular weight of 322.40 g/mol. Its IUPAC name is 9-butyl-2-(trifluoromethyl)-9H-thioxanthene.

Molecular Properties

Compound Name9-butyl-2-(trifluoromethyl)-9H-thioxanthene
PubChem CID143637959
Molecular FormulaC18H17F3S
Molecular Weight322.40 g/mol
Exact Mass322.10
IUPAC Name9-butyl-2-(trifluoromethyl)-9H-thioxanthene
SMILESCCCCC1c2ccccc2Sc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C18H17F3S/c1-2-3-6-13-14-7-4-5-8-16(14)22-17-10-9-12(11-15(13)17)18(19,20)21/h4-5,7-11,13H,2-3,6H2,1H3
InChIKeyYUXYTYNUKGXVLO-UHFFFAOYSA-N
XLogP6.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.40
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 9-butyl-2-(trifluoromethyl)-9H-thioxanthene?
The IUPAC name of 9-butyl-2-(trifluoromethyl)-9H-thioxanthene (CID 143637959) is 9-butyl-2-(trifluoromethyl)-9H-thioxanthene.
What is the SMILES notation for 9-butyl-2-(trifluoromethyl)-9H-thioxanthene?
The canonical SMILES for 9-butyl-2-(trifluoromethyl)-9H-thioxanthene is CCCCC1c2ccccc2Sc2ccc(C(F)(F)F)cc21.
What is the InChIKey of 9-butyl-2-(trifluoromethyl)-9H-thioxanthene?
The InChIKey is YUXYTYNUKGXVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3S/c1-2-3-6-13-14-7-4-5-8-16(14)22-17-10-9-12(11-15(13)17)18(19,20)21/h4-5,7-11,13H,2-3,6H2,1H3.
What are the key properties of 9-butyl-2-(trifluoromethyl)-9H-thioxanthene?
9-butyl-2-(trifluoromethyl)-9H-thioxanthene has a molecular weight of 322.40 g/mol, XLogP of 6.49, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butyl-2-(trifluoromethyl)-9H-thioxanthene is sourced from PubChem (CID 143637959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).