2-methyl-2-(4-methylphenyl)sulfonyl-1-(2-methylsulfanylphenyl)propan-1-one

C18H20O3S2 — CID 122699856

IUPAC2-methyl-2-(4-methylphenyl)sulfonyl-1-(2-methylsulfanylphenyl)propan-1-one
SMILESCSc1ccccc1C(=O)C(C)(C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H20O3S2/c1-13-9-11-14(12-10-13)23(20,21)18(2,3)17(19)15-7-5-6-8-16(15)22-4/h5-12H,1-4H3
InChIKeyTUARWNIYCPHQCW-UHFFFAOYSA-N
MW348.49 g/mol
LogP4.15
Rot. Bonds5

About 2-methyl-2-(4-methylphenyl)sulfonyl-1-(2-methylsulfanylphenyl)propan-1-one

2-methyl-2-(4-methylphenyl)sulfonyl-1-(2-methylsulfanylphenyl)propan-1-one (PubChem CID 122699856) has the molecular formula C18H20O3S2 and a molecular weight of 348.49 g/mol. Its IUPAC name is 2-methyl-2-(4-methylphenyl)sulfonyl-1-(2-methylsulfanylphenyl)propan-1-one.

Molecular Properties

Compound Name2-methyl-2-(4-methylphenyl)sulfonyl-1-(2-methylsulfanylphenyl)propan-1-one
PubChem CID122699856
Molecular FormulaC18H20O3S2
Molecular Weight348.49 g/mol
Exact Mass348.09
IUPAC Name2-methyl-2-(4-methylphenyl)sulfonyl-1-(2-methylsulfanylphenyl)propan-1-one
SMILESCSc1ccccc1C(=O)C(C)(C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H20O3S2/c1-13-9-11-14(12-10-13)23(20,21)18(2,3)17(19)15-7-5-6-8-16(15)22-4/h5-12H,1-4H3
InChIKeyTUARWNIYCPHQCW-UHFFFAOYSA-N
XLogP4.15
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-2-(4-methylphenyl)sulfonyl-1-phenylpropan-1-one
CID 13445258
1-(4-benzoylphenyl)-2-methyl-2-(4-methylphenyl)sulfonylpropan-1-one
CID 141452224
N-[4-[(4-methylphenyl)sulfamoyl]phenyl]-2-methylsulfanylbenzamide
CID 126415790
2-methylsulfanylbenzoate
CID 6932478
4-methylbenzenesulfonic acid;phthalic acid
CID 87829306
2-(4-methylphenyl)sulfonylbenzoic acid
CID 71025633
2-[(4-methylphenyl)sulfonylamino]sulfanylbenzoic acid
CID 170908732
1-[4-[4-(4-hydroxybenzoyl)phenyl]sulfanylphenyl]-2-methyl-2-(4-methylphenyl)sulfonylpropan-1-one
CID 58203170
N-tert-butyl-2-methylsulfanylbenzamide
CID 967733
4-methylbenzenesulfonic acid;2-methylbenzoic acid
CID 175869263
2-bromo-2-iodo-2-(4-methylphenyl)sulfonyl-1-phenylethanone
CID 86259619
2-methyl-2-(4-methylphenyl)sulfonyl-1-[4-[4-(2,4,6-trimethylbenzoyl)phenyl]sulfanylphenyl]propan-1-one
CID 139926016

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(4-methylphenyl)sulfonyl-1-(2-methylsulfanylphenyl)propan-1-one?
The IUPAC name of 2-methyl-2-(4-methylphenyl)sulfonyl-1-(2-methylsulfanylphenyl)propan-1-one (CID 122699856) is 2-methyl-2-(4-methylphenyl)sulfonyl-1-(2-methylsulfanylphenyl)propan-1-one.
What is the SMILES notation for 2-methyl-2-(4-methylphenyl)sulfonyl-1-(2-methylsulfanylphenyl)propan-1-one?
The canonical SMILES for 2-methyl-2-(4-methylphenyl)sulfonyl-1-(2-methylsulfanylphenyl)propan-1-one is CSc1ccccc1C(=O)C(C)(C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-methyl-2-(4-methylphenyl)sulfonyl-1-(2-methylsulfanylphenyl)propan-1-one?
The InChIKey is TUARWNIYCPHQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3S2/c1-13-9-11-14(12-10-13)23(20,21)18(2,3)17(19)15-7-5-6-8-16(15)22-4/h5-12H,1-4H3.
What are the key properties of 2-methyl-2-(4-methylphenyl)sulfonyl-1-(2-methylsulfanylphenyl)propan-1-one?
2-methyl-2-(4-methylphenyl)sulfonyl-1-(2-methylsulfanylphenyl)propan-1-one has a molecular weight of 348.49 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(4-methylphenyl)sulfonyl-1-(2-methylsulfanylphenyl)propan-1-one is sourced from PubChem (CID 122699856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).