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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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).