2-methoxythioxanthen-9-one;2-(trifluoromethyl)thioxanthen-9-one

C28H17F3O3S2 — CID 160730285

IUPAC2-methoxythioxanthen-9-one;2-(trifluoromethyl)thioxanthen-9-one
SMILESCOc1ccc2sc3ccccc3c(=O)c2c1.O=c1c2ccccc2sc2ccc(C(F)(F)F)cc12
InChIInChI=1S/C14H7F3OS.C14H10O2S/c15-14(16,17)8-5-6-12-10(7-8)13(18)9-3-1-2-4-11(9)19-12;1-16-9-6-7-13-11(8-9)14(15)10-4-2-3-5-12(10)17-13/h1-7H;2-8H,1H3
InChIKeyRUFZSDVFFHUDMA-UHFFFAOYSA-N
MW522.57 g/mol
LogP7.86
Rot. Bonds1

About 2-methoxythioxanthen-9-one;2-(trifluoromethyl)thioxanthen-9-one

2-methoxythioxanthen-9-one;2-(trifluoromethyl)thioxanthen-9-one (PubChem CID 160730285) has the molecular formula C28H17F3O3S2 and a molecular weight of 522.57 g/mol. Its IUPAC name is 2-methoxythioxanthen-9-one;2-(trifluoromethyl)thioxanthen-9-one.

Molecular Properties

Compound Name2-methoxythioxanthen-9-one;2-(trifluoromethyl)thioxanthen-9-one
PubChem CID160730285
Molecular FormulaC28H17F3O3S2
Molecular Weight522.57 g/mol
Exact Mass522.06
IUPAC Name2-methoxythioxanthen-9-one;2-(trifluoromethyl)thioxanthen-9-one
SMILESCOc1ccc2sc3ccccc3c(=O)c2c1.O=c1c2ccccc2sc2ccc(C(F)(F)F)cc12
InChIInChI=1S/C14H7F3OS.C14H10O2S/c15-14(16,17)8-5-6-12-10(7-8)13(18)9-3-1-2-4-11(9)19-12;1-16-9-6-7-13-11(8-9)14(15)10-4-2-3-5-12(10)17-13/h1-7H;2-8H,1H3
InChIKeyRUFZSDVFFHUDMA-UHFFFAOYSA-N
XLogP7.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.57
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-Methoxythioxanthone
CID 617984
4H-1-Benzothiopyran-4-one, 2,3-dihydro-6-methoxy-3-((4-methoxyphenyl)methylene)-, (Z)-
CID 6449201
4H-1-Benzothiopyran-4-one, 6-methoxy-2-phenyl-
CID 100772
2-[3-(Trifluoromethoxy)phenyl]-2,3-dihydrothiochromen-4-one
CID 134961857
3-(4-Methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]thiochromen-4-one
CID 154715287
2-(Benzyloxy)-9H-thioxanthen-9-one
CID 71356248
2-Isopropoxythioxanthone
CID 85759175
2,7-Dimethoxy-9H-thioxanthen-9-one
CID 139757107
1-(4-Fluorophenyl)-4-(4-methoxyphenyl)thioxanthen-9-one
CID 101570370
1-[4-(3-Phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]ethanone
CID 58014079
[4-(2-Benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanium
CID 58537838
[4-(4-Benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium
CID 59797403

Frequently Asked Questions

What is the IUPAC name of 2-methoxythioxanthen-9-one;2-(trifluoromethyl)thioxanthen-9-one?
The IUPAC name of 2-methoxythioxanthen-9-one;2-(trifluoromethyl)thioxanthen-9-one (CID 160730285) is 2-methoxythioxanthen-9-one;2-(trifluoromethyl)thioxanthen-9-one.
What is the SMILES notation for 2-methoxythioxanthen-9-one;2-(trifluoromethyl)thioxanthen-9-one?
The canonical SMILES for 2-methoxythioxanthen-9-one;2-(trifluoromethyl)thioxanthen-9-one is COc1ccc2sc3ccccc3c(=O)c2c1.O=c1c2ccccc2sc2ccc(C(F)(F)F)cc12.
What is the InChIKey of 2-methoxythioxanthen-9-one;2-(trifluoromethyl)thioxanthen-9-one?
The InChIKey is RUFZSDVFFHUDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F3OS.C14H10O2S/c15-14(16,17)8-5-6-12-10(7-8)13(18)9-3-1-2-4-11(9)19-12;1-16-9-6-7-13-11(8-9)14(15)10-4-2-3-5-12(10)17-13/h1-7H;2-8H,1H3.
What are the key properties of 2-methoxythioxanthen-9-one;2-(trifluoromethyl)thioxanthen-9-one?
2-methoxythioxanthen-9-one;2-(trifluoromethyl)thioxanthen-9-one has a molecular weight of 522.57 g/mol, XLogP of 7.86, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxythioxanthen-9-one;2-(trifluoromethyl)thioxanthen-9-one is sourced from PubChem (CID 160730285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).