2-methyl-10-[3-(trifluoromethyl)phenyl]thioxanthen-10-ium-9-one

C21H14F3OS+ — CID 140660906

IUPAC2-methyl-10-[3-(trifluoromethyl)phenyl]thioxanthen-10-ium-9-one
SMILESCc1ccc2c(c1)c(=O)c1ccccc1[s+]2-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H14F3OS/c1-13-9-10-19-17(11-13)20(25)16-7-2-3-8-18(16)26(19)15-6-4-5-14(12-15)21(22,23)24/h2-12H,1H3/q+1
InChIKeyDAUYVCOBHSFUQD-UHFFFAOYSA-N
MW371.40 g/mol
LogP6.42
Rot. Bonds1

About 2-methyl-10-[3-(trifluoromethyl)phenyl]thioxanthen-10-ium-9-one

2-methyl-10-[3-(trifluoromethyl)phenyl]thioxanthen-10-ium-9-one (PubChem CID 140660906) has the molecular formula C21H14F3OS+ and a molecular weight of 371.40 g/mol. Its IUPAC name is 2-methyl-10-[3-(trifluoromethyl)phenyl]thioxanthen-10-ium-9-one.

Molecular Properties

Compound Name2-methyl-10-[3-(trifluoromethyl)phenyl]thioxanthen-10-ium-9-one
PubChem CID140660906
Molecular FormulaC21H14F3OS+
Molecular Weight371.40 g/mol
Exact Mass371.07
IUPAC Name2-methyl-10-[3-(trifluoromethyl)phenyl]thioxanthen-10-ium-9-one
SMILESCc1ccc2c(c1)c(=O)c1ccccc1[s+]2-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H14F3OS/c1-13-9-10-19-17(11-13)20(25)16-7-2-3-8-18(16)26(19)15-6-4-5-14(12-15)21(22,23)24/h2-12H,1H3/q+1
InChIKeyDAUYVCOBHSFUQD-UHFFFAOYSA-N
XLogP6.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.40
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

10-phenylthioxanthen-10-ium-9-one
CID 18471230
bis(trifluoromethylsulfonyl)azanide;10-(4-methylphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one
CID 53375276
10-(4-methylphenyl)phenoxathiin-10-ium;10-phenylphenoxathiin-10-ium;5-phenylthianthren-5-ium;10-phenylthianthren-10-ium 5,5-dioxide;10-phenylthioxanthen-10-ium-9-one;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
CID 161308687
6-methyl-2-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 134118287
4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenol;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;5-(4-methoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;1-phenyl-1-benzothiophen-1-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
CID 158645461
2,8-dimethyl-5-(2,3,4,5,6-pentafluorophenyl)dibenzothiophen-5-ium
CID 159769621
2-iodo-5-[4-(trifluoromethyl)phenyl]dibenzothiophen-5-ium
CID 171470562
2-[(2,4-dimethylphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 66882876
1-methyl-2-(trifluoromethyl)benzene;1-methyl-3-(trifluoromethyl)benzene;1,4-xylene
CID 161222024
2-methylxanthen-9-one;xanthen-9-one
CID 70546954
2-methyl-9-(trifluoromethyl)benzo[a]xanthen-12-one
CID 135193767
ethane;N-methyl-N-[4-[4-(N-[4-(4-methylphenyl)phenyl]anilino)phenyl]phenyl]-3-(trifluoromethyl)aniline
CID 91535424

Frequently Asked Questions

What is the IUPAC name of 2-methyl-10-[3-(trifluoromethyl)phenyl]thioxanthen-10-ium-9-one?
The IUPAC name of 2-methyl-10-[3-(trifluoromethyl)phenyl]thioxanthen-10-ium-9-one (CID 140660906) is 2-methyl-10-[3-(trifluoromethyl)phenyl]thioxanthen-10-ium-9-one.
What is the SMILES notation for 2-methyl-10-[3-(trifluoromethyl)phenyl]thioxanthen-10-ium-9-one?
The canonical SMILES for 2-methyl-10-[3-(trifluoromethyl)phenyl]thioxanthen-10-ium-9-one is Cc1ccc2c(c1)c(=O)c1ccccc1[s+]2-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-methyl-10-[3-(trifluoromethyl)phenyl]thioxanthen-10-ium-9-one?
The InChIKey is DAUYVCOBHSFUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3OS/c1-13-9-10-19-17(11-13)20(25)16-7-2-3-8-18(16)26(19)15-6-4-5-14(12-15)21(22,23)24/h2-12H,1H3/q+1.
What are the key properties of 2-methyl-10-[3-(trifluoromethyl)phenyl]thioxanthen-10-ium-9-one?
2-methyl-10-[3-(trifluoromethyl)phenyl]thioxanthen-10-ium-9-one has a molecular weight of 371.40 g/mol, XLogP of 6.42, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-10-[3-(trifluoromethyl)phenyl]thioxanthen-10-ium-9-one is sourced from PubChem (CID 140660906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).