1,4-dimethyl-9-(4-methylphenyl)sulfonyl-9H-thioxanthene

C22H20O2S2 — CID 23739681

IUPAC1,4-dimethyl-9-(4-methylphenyl)sulfonyl-9H-thioxanthene
SMILESCc1ccc(S(=O)(=O)C2c3ccccc3Sc3c(C)ccc(C)c32)cc1
InChIInChI=1S/C22H20O2S2/c1-14-8-12-17(13-9-14)26(23,24)22-18-6-4-5-7-19(18)25-21-16(3)11-10-15(2)20(21)22/h4-13,22H,1-3H3
InChIKeyXKKJSKRHESNKQC-UHFFFAOYSA-N
MW380.53 g/mol
LogP5.64
Rot. Bonds2

About 1,4-dimethyl-9-(4-methylphenyl)sulfonyl-9H-thioxanthene

1,4-dimethyl-9-(4-methylphenyl)sulfonyl-9H-thioxanthene (PubChem CID 23739681) has the molecular formula C22H20O2S2 and a molecular weight of 380.53 g/mol. Its IUPAC name is 1,4-dimethyl-9-(4-methylphenyl)sulfonyl-9H-thioxanthene.

Molecular Properties

Compound Name1,4-dimethyl-9-(4-methylphenyl)sulfonyl-9H-thioxanthene
PubChem CID23739681
Molecular FormulaC22H20O2S2
Molecular Weight380.53 g/mol
Exact Mass380.09
IUPAC Name1,4-dimethyl-9-(4-methylphenyl)sulfonyl-9H-thioxanthene
SMILESCc1ccc(S(=O)(=O)C2c3ccccc3Sc3c(C)ccc(C)c32)cc1
InChIInChI=1S/C22H20O2S2/c1-14-8-12-17(13-9-14)26(23,24)22-18-6-4-5-7-19(18)25-21-16(3)11-10-15(2)20(21)22/h4-13,22H,1-3H3
InChIKeyXKKJSKRHESNKQC-UHFFFAOYSA-N
XLogP5.64
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.53
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(9S)-9-(benzenesulfonyl)-2-methyl-9H-thioxanthene
CID 1186925
3-(4-methylphenyl)sulfonyl-3H-2-benzofuran-1-one
CID 14761833
(3S)-3-(4-methylphenyl)sulfonyl-2,3-dihydroisoindol-1-one
CID 102207547
(2E,4R)-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethylidene]-4-propan-2-yl-4H-1,3-benzothiazine
CID 139038325
(1R,2R,3R)-1-(4-methylphenyl)sulfonyl-2,3-diphenyl-2,3-dihydro-1H-indene
CID 134982597
(2S,3S)-2-(4-methylphenyl)sulfonyl-3-(2,4,6-trimethylphenyl)oxirane
CID 71411447
(2S,3S)-2-(4-methylphenyl)sulfonyl-3-phenyloxirane
CID 102316632
(2Z,4R)-4-cyclohexyl-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethylidene]-4H-1,3-benzothiazine
CID 101486669
(2Z,4R)-4-(3-bromophenyl)-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethylidene]-4H-1,3-benzothiazine
CID 101486671
benzene;4-methylbenzenesulfonic acid
CID 22637252
carbanide;(4-methylphenyl)sulfonyl-[2-(4-methylphenyl)sulfonylazanidylphenyl]azanide;palladium
CID 138966805
carbon monoxide;chromium;(4R,5R)-5-(2-methylphenyl)-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole
CID 134980938

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-9-(4-methylphenyl)sulfonyl-9H-thioxanthene?
The IUPAC name of 1,4-dimethyl-9-(4-methylphenyl)sulfonyl-9H-thioxanthene (CID 23739681) is 1,4-dimethyl-9-(4-methylphenyl)sulfonyl-9H-thioxanthene.
What is the SMILES notation for 1,4-dimethyl-9-(4-methylphenyl)sulfonyl-9H-thioxanthene?
The canonical SMILES for 1,4-dimethyl-9-(4-methylphenyl)sulfonyl-9H-thioxanthene is Cc1ccc(S(=O)(=O)C2c3ccccc3Sc3c(C)ccc(C)c32)cc1.
What is the InChIKey of 1,4-dimethyl-9-(4-methylphenyl)sulfonyl-9H-thioxanthene?
The InChIKey is XKKJSKRHESNKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O2S2/c1-14-8-12-17(13-9-14)26(23,24)22-18-6-4-5-7-19(18)25-21-16(3)11-10-15(2)20(21)22/h4-13,22H,1-3H3.
What are the key properties of 1,4-dimethyl-9-(4-methylphenyl)sulfonyl-9H-thioxanthene?
1,4-dimethyl-9-(4-methylphenyl)sulfonyl-9H-thioxanthene has a molecular weight of 380.53 g/mol, XLogP of 5.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-9-(4-methylphenyl)sulfonyl-9H-thioxanthene is sourced from PubChem (CID 23739681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).