2-(2,5-dimethylphenyl)sulfinylthioxanthen-9-one

C21H16O2S2 — CID 154642403

IUPAC2-(2,5-dimethylphenyl)sulfinylthioxanthen-9-one
SMILESCc1ccc(C)c(S(=O)c2ccc3sc4ccccc4c(=O)c3c2)c1
InChIInChI=1S/C21H16O2S2/c1-13-7-8-14(2)20(11-13)25(23)15-9-10-19-17(12-15)21(22)16-5-3-4-6-18(16)24-19/h3-12H,1-2H3
InChIKeyGTBKDNYUHRQSCN-UHFFFAOYSA-N
MW364.49 g/mol
LogP5.20
Rot. Bonds2

About 2-(2,5-dimethylphenyl)sulfinylthioxanthen-9-one

2-(2,5-dimethylphenyl)sulfinylthioxanthen-9-one (PubChem CID 154642403) has the molecular formula C21H16O2S2 and a molecular weight of 364.49 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)sulfinylthioxanthen-9-one.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)sulfinylthioxanthen-9-one
PubChem CID154642403
Molecular FormulaC21H16O2S2
Molecular Weight364.49 g/mol
Exact Mass364.06
IUPAC Name2-(2,5-dimethylphenyl)sulfinylthioxanthen-9-one
SMILESCc1ccc(C)c(S(=O)c2ccc3sc4ccccc4c(=O)c3c2)c1
InChIInChI=1S/C21H16O2S2/c1-13-7-8-14(2)20(11-13)25(23)15-9-10-19-17(12-15)21(22)16-5-3-4-6-18(16)24-19/h3-12H,1-2H3
InChIKeyGTBKDNYUHRQSCN-UHFFFAOYSA-N
XLogP5.20
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.49
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Thioxanthen-9-one 10,10-dioxide
CID 220255
4H-1-Benzothiopyran-4-one, 2,3-dihydro-3-((4-methylyphenyl)methylene)-, (Z)-
CID 6364802
9H-Thioxanthene-2-sulfonamide, N,N-dimethyl-9-oxo-
CID 641263
4-Methyl-10,10-dioxo-10H-10lambda*6*-thioxanthen-9-one
CID 5257565
4-Ethyl-10,10-dioxo-10H-10lambda*6*-thioxanthen-9-one
CID 10564103
2-Biphenyl-4-yl-1,1-dioxo-1H-1lambda*6*-thiochromen-4-one
CID 44347565
(E)-1-(4-(Methylsulfonyl)phenyl)-2-phenyl-3-p-tolylprop-2-en-1-one
CID 46934097
(Z)-1-(4-(Methylsulfonyl)phenyl)-2-phenyl-3-p-tolylprop-2-en-1-one
CID 46934098
2-Phenyl-1-benzothiopyran-1,4-dione
CID 15959480
Thioxanthone 10-oxide
CID 318099
4H-1-Benzothiopyran-4-one, 2,3-dihydro-3-((1,1'-biphenyl)-4-ylmethylene)-, (Z)-
CID 6449200
9H-Thioxanthen-9-one, 3-[4-(1,1-dimethylethyl)phenyl]-, 10,10-dioxide
CID 11703534

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)sulfinylthioxanthen-9-one?
The IUPAC name of 2-(2,5-dimethylphenyl)sulfinylthioxanthen-9-one (CID 154642403) is 2-(2,5-dimethylphenyl)sulfinylthioxanthen-9-one.
What is the SMILES notation for 2-(2,5-dimethylphenyl)sulfinylthioxanthen-9-one?
The canonical SMILES for 2-(2,5-dimethylphenyl)sulfinylthioxanthen-9-one is Cc1ccc(C)c(S(=O)c2ccc3sc4ccccc4c(=O)c3c2)c1.
What is the InChIKey of 2-(2,5-dimethylphenyl)sulfinylthioxanthen-9-one?
The InChIKey is GTBKDNYUHRQSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O2S2/c1-13-7-8-14(2)20(11-13)25(23)15-9-10-19-17(12-15)21(22)16-5-3-4-6-18(16)24-19/h3-12H,1-2H3.
What are the key properties of 2-(2,5-dimethylphenyl)sulfinylthioxanthen-9-one?
2-(2,5-dimethylphenyl)sulfinylthioxanthen-9-one has a molecular weight of 364.49 g/mol, XLogP of 5.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)sulfinylthioxanthen-9-one is sourced from PubChem (CID 154642403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).