9,9-dimethoxy-2-phenylthioxanthene

C21H18O2S — CID 126606620

IUPAC9,9-dimethoxy-2-phenylthioxanthene
SMILESCOC1(OC)c2ccccc2Sc2ccc(-c3ccccc3)cc21
InChIInChI=1S/C21H18O2S/c1-22-21(23-2)17-10-6-7-11-19(17)24-20-13-12-16(14-18(20)21)15-8-4-3-5-9-15/h3-14H,1-2H3
InChIKeyHIDGCSDGJNKWFY-UHFFFAOYSA-N
MW334.44 g/mol
LogP5.31
Rot. Bonds3

About 9,9-dimethoxy-2-phenylthioxanthene

9,9-dimethoxy-2-phenylthioxanthene (PubChem CID 126606620) has the molecular formula C21H18O2S and a molecular weight of 334.44 g/mol. Its IUPAC name is 9,9-dimethoxy-2-phenylthioxanthene.

Molecular Properties

Compound Name9,9-dimethoxy-2-phenylthioxanthene
PubChem CID126606620
Molecular FormulaC21H18O2S
Molecular Weight334.44 g/mol
Exact Mass334.10
IUPAC Name9,9-dimethoxy-2-phenylthioxanthene
SMILESCOC1(OC)c2ccccc2Sc2ccc(-c3ccccc3)cc21
InChIInChI=1S/C21H18O2S/c1-22-21(23-2)17-10-6-7-11-19(17)24-20-13-12-16(14-18(20)21)15-8-4-3-5-9-15/h3-14H,1-2H3
InChIKeyHIDGCSDGJNKWFY-UHFFFAOYSA-N
XLogP5.31
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.44
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,4-Diphenyl-3,1-benzoxathiin-2-one
CID 11652640
4,4-Dimethyl-2-phenyl-3,1-benzoxathiine
CID 15373515
2,7-Dimethyl-9-phenylthioxanthen-9-ol
CID 85972677
9-Methoxy-1-methyl-2-(trifluoromethyl)thioxanthen-9-ol
CID 154352134
9-Ethoxy-9-phenylthioxanthene
CID 347259
(4S,5R)-2,2-dimethyl-5-[(1R)-2-(4-methylphenyl)sulfanylcyclopent-2-en-1-yl]-4-phenyl-1,3-dioxane
CID 11315020
9-(3-Methylphenyl)thioxanthen-9-ol
CID 11034056
1-[Methoxy(diphenyl)methyl]-4-phenylsulfanylbenzene
CID 21049784
2,7-bis(4-chloro-1,1-diethoxybutyl)-9H-thioxanthene
CID 21538535
6-[Dimethoxy(phenyl)methyl]-2-methylthioxanthen-9-one
CID 21950948
5-[4-(Methoxymethyl)phenyl]dibenzothiophen-5-ium
CID 58711349
2,7-Dimethyl-9-(2-methylphenyl)thioxanthen-9-ol
CID 59015153

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethoxy-2-phenylthioxanthene?
The IUPAC name of 9,9-dimethoxy-2-phenylthioxanthene (CID 126606620) is 9,9-dimethoxy-2-phenylthioxanthene.
What is the SMILES notation for 9,9-dimethoxy-2-phenylthioxanthene?
The canonical SMILES for 9,9-dimethoxy-2-phenylthioxanthene is COC1(OC)c2ccccc2Sc2ccc(-c3ccccc3)cc21.
What is the InChIKey of 9,9-dimethoxy-2-phenylthioxanthene?
The InChIKey is HIDGCSDGJNKWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O2S/c1-22-21(23-2)17-10-6-7-11-19(17)24-20-13-12-16(14-18(20)21)15-8-4-3-5-9-15/h3-14H,1-2H3.
What are the key properties of 9,9-dimethoxy-2-phenylthioxanthene?
9,9-dimethoxy-2-phenylthioxanthene has a molecular weight of 334.44 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethoxy-2-phenylthioxanthene is sourced from PubChem (CID 126606620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).