2,4-dimethyl-10,10-dioxothioxanthen-9-one;2,4-dimethylthioxanthen-9-one;hydrogen peroxide;methane

C31H30O6S2 — CID 159137706

IUPAC2,4-dimethyl-10,10-dioxothioxanthen-9-one;2,4-dimethylthioxanthen-9-one;hydrogen peroxide;methane
SMILESC.Cc1cc(C)c2c(c1)C(=O)c1ccccc1S2(=O)=O.Cc1cc(C)c2sc3ccccc3c(=O)c2c1.OO
InChIInChI=1S/C15H12O3S.C15H12OS.CH4.H2O2/c1-9-7-10(2)15-12(8-9)14(16)11-5-3-4-6-13(11)19(15,17)18;1-9-7-10(2)15-12(8-9)14(16)11-5-3-4-6-13(11)17-15;;1-2/h3-8H,1-2H3;3-8H,1-2H3;1H4;1-2H
InChIKeyKHSAUYRMJNGBTA-UHFFFAOYSA-N
MW562.71 g/mol
LogP7.37
Rot. Bonds

About 2,4-dimethyl-10,10-dioxothioxanthen-9-one;2,4-dimethylthioxanthen-9-one;hydrogen peroxide;methane

2,4-dimethyl-10,10-dioxothioxanthen-9-one;2,4-dimethylthioxanthen-9-one;hydrogen peroxide;methane (PubChem CID 159137706) has the molecular formula C31H30O6S2 and a molecular weight of 562.71 g/mol. Its IUPAC name is 2,4-dimethyl-10,10-dioxothioxanthen-9-one;2,4-dimethylthioxanthen-9-one;hydrogen peroxide;methane.

Molecular Properties

Compound Name2,4-dimethyl-10,10-dioxothioxanthen-9-one;2,4-dimethylthioxanthen-9-one;hydrogen peroxide;methane
PubChem CID159137706
Molecular FormulaC31H30O6S2
Molecular Weight562.71 g/mol
Exact Mass562.15
IUPAC Name2,4-dimethyl-10,10-dioxothioxanthen-9-one;2,4-dimethylthioxanthen-9-one;hydrogen peroxide;methane
SMILESC.Cc1cc(C)c2c(c1)C(=O)c1ccccc1S2(=O)=O.Cc1cc(C)c2sc3ccccc3c(=O)c2c1.OO
InChIInChI=1S/C15H12O3S.C15H12OS.CH4.H2O2/c1-9-7-10(2)15-12(8-9)14(16)11-5-3-4-6-13(11)19(15,17)18;1-9-7-10(2)15-12(8-9)14(16)11-5-3-4-6-13(11)17-15;;1-2/h3-8H,1-2H3;3-8H,1-2H3;1H4;1-2H
InChIKeyKHSAUYRMJNGBTA-UHFFFAOYSA-N
XLogP7.37
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.71
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2,4-dimethyl-10,10-dioxothioxanthen-9-one;2,4-dimethylthioxanthen-9-one;hydrogen peroxide;methane with MolForge

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Launch Full Analysis

Related Compounds

2-iodo-4-methylthioxanthen-9-one
CID 145386741
10,10-dioxo-2-[12-(9,10,10-trioxothioxanthen-2-yl)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-2-yl]thioxanthen-9-one
CID 155081430
ethane;2-methyl-10,10-dioxothioxanthen-9-one
CID 145125707
2-hydroxy-3-(2,4,6-trimethylphenyl)thiochromen-4-one
CID 125486494
10,10-dioxothioxanthen-9-one;ethane
CID 142164564
naphtho[2,3-b]thioxanthene-7,12,14-trione
CID 71049201
3,4-dimethylthioxanthen-9-one
CID 13113961
2,6-di(dibenzothiophen-4-yl)-4-methylphenol
CID 67087347
2,4-diethylthioxanthen-9-one;diphenylphosphoryl-(2,4,6-trimethylphenyl)methanone
CID 157074872
1,1'-biphenyl;thioxanthen-9-one
CID 159774057
4-ethyl-10,10-dioxothioxanthen-9-one
CID 10564103
2,4-bis(1-bromoethyl)thioxanthen-9-one
CID 118103146

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-10,10-dioxothioxanthen-9-one;2,4-dimethylthioxanthen-9-one;hydrogen peroxide;methane?
The IUPAC name of 2,4-dimethyl-10,10-dioxothioxanthen-9-one;2,4-dimethylthioxanthen-9-one;hydrogen peroxide;methane (CID 159137706) is 2,4-dimethyl-10,10-dioxothioxanthen-9-one;2,4-dimethylthioxanthen-9-one;hydrogen peroxide;methane.
What is the SMILES notation for 2,4-dimethyl-10,10-dioxothioxanthen-9-one;2,4-dimethylthioxanthen-9-one;hydrogen peroxide;methane?
The canonical SMILES for 2,4-dimethyl-10,10-dioxothioxanthen-9-one;2,4-dimethylthioxanthen-9-one;hydrogen peroxide;methane is C.Cc1cc(C)c2c(c1)C(=O)c1ccccc1S2(=O)=O.Cc1cc(C)c2sc3ccccc3c(=O)c2c1.OO.
What is the InChIKey of 2,4-dimethyl-10,10-dioxothioxanthen-9-one;2,4-dimethylthioxanthen-9-one;hydrogen peroxide;methane?
The InChIKey is KHSAUYRMJNGBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O3S.C15H12OS.CH4.H2O2/c1-9-7-10(2)15-12(8-9)14(16)11-5-3-4-6-13(11)19(15,17)18;1-9-7-10(2)15-12(8-9)14(16)11-5-3-4-6-13(11)17-15;;1-2/h3-8H,1-2H3;3-8H,1-2H3;1H4;1-2H.
What are the key properties of 2,4-dimethyl-10,10-dioxothioxanthen-9-one;2,4-dimethylthioxanthen-9-one;hydrogen peroxide;methane?
2,4-dimethyl-10,10-dioxothioxanthen-9-one;2,4-dimethylthioxanthen-9-one;hydrogen peroxide;methane has a molecular weight of 562.71 g/mol, XLogP of 7.37, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-10,10-dioxothioxanthen-9-one;2,4-dimethylthioxanthen-9-one;hydrogen peroxide;methane is sourced from PubChem (CID 159137706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).