(9E)-9-prop-2-enylidene-2-(trifluoromethyl)thioxanthene

C17H11F3S — CID 129394332

IUPAC(9E)-9-prop-2-enylidene-2-(trifluoromethyl)thioxanthene
SMILESC=C/C=C1\c2ccccc2Sc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C17H11F3S/c1-2-5-12-13-6-3-4-7-15(13)21-16-9-8-11(10-14(12)16)17(18,19)20/h2-10H,1H2/b12-5+
InChIKeyUIMQNVZBCXVRPK-LFYBBSHMSA-N
MW304.34 g/mol
LogP5.79
Rot. Bonds1

About (9E)-9-prop-2-enylidene-2-(trifluoromethyl)thioxanthene

(9E)-9-prop-2-enylidene-2-(trifluoromethyl)thioxanthene (PubChem CID 129394332) has the molecular formula C17H11F3S and a molecular weight of 304.34 g/mol. Its IUPAC name is (9E)-9-prop-2-enylidene-2-(trifluoromethyl)thioxanthene.

Molecular Properties

Compound Name(9E)-9-prop-2-enylidene-2-(trifluoromethyl)thioxanthene
PubChem CID129394332
Molecular FormulaC17H11F3S
Molecular Weight304.34 g/mol
Exact Mass304.05
IUPAC Name(9E)-9-prop-2-enylidene-2-(trifluoromethyl)thioxanthene
SMILESC=C/C=C1\c2ccccc2Sc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C17H11F3S/c1-2-5-12-13-6-3-4-7-15(13)21-16-9-8-11(10-14(12)16)17(18,19)20/h2-10H,1H2/b12-5+
InChIKeyUIMQNVZBCXVRPK-LFYBBSHMSA-N
XLogP5.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.34
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_B(8)', 'substructure': 'N/A'}

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Related Compounds

Thioxanthene
CID 67495
9H-thioxanthene 10-oxide
CID 5324695
1-Propanamine, N,N-dimethyl-3-(2-(trifluoromethyl)-9H-thioxanthen-9-ylidene)-, hydrochloride, (3E)-
CID 6444353
9-Fluoranyl-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepine
CID 69188417
(Z)-N,N-Dimethyl-3-[2-(trifluoromethyl)-9H-thioxanthen-9-ylidene]propylamine
CID 6365475
Diphenyl(2,4,6-trimethylphenyl)sulfanium
CID 17834769
Thioflavin
CID 22251
p-(Trifluoromethyl)phenyl p-tolyl sulfide
CID 10707001
2-(Trifluoromethylthio)biphenyl
CID 10923065
1,3,5-Trimethyl-2-(phenylsulfanyl)benzene
CID 12386992
1,1'-Sulfanediylbis(4-(trifluoromethyl)benzene)
CID 12776871
(Z)-9-allylidene-2-(trifluoromethyl)-9H-thioxanthene
CID 71577550

Frequently Asked Questions

What is the IUPAC name of (9E)-9-prop-2-enylidene-2-(trifluoromethyl)thioxanthene?
The IUPAC name of (9E)-9-prop-2-enylidene-2-(trifluoromethyl)thioxanthene (CID 129394332) is (9E)-9-prop-2-enylidene-2-(trifluoromethyl)thioxanthene.
What is the SMILES notation for (9E)-9-prop-2-enylidene-2-(trifluoromethyl)thioxanthene?
The canonical SMILES for (9E)-9-prop-2-enylidene-2-(trifluoromethyl)thioxanthene is C=C/C=C1\c2ccccc2Sc2ccc(C(F)(F)F)cc21.
What is the InChIKey of (9E)-9-prop-2-enylidene-2-(trifluoromethyl)thioxanthene?
The InChIKey is UIMQNVZBCXVRPK-LFYBBSHMSA-N. The full InChI is InChI=1S/C17H11F3S/c1-2-5-12-13-6-3-4-7-15(13)21-16-9-8-11(10-14(12)16)17(18,19)20/h2-10H,1H2/b12-5+.
What are the key properties of (9E)-9-prop-2-enylidene-2-(trifluoromethyl)thioxanthene?
(9E)-9-prop-2-enylidene-2-(trifluoromethyl)thioxanthene has a molecular weight of 304.34 g/mol, XLogP of 5.79, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (9E)-9-prop-2-enylidene-2-(trifluoromethyl)thioxanthene is sourced from PubChem (CID 129394332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).