1-(3-methylphenyl)-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethanone

C17H18O3S2 — CID 12957086

IUPAC1-(3-methylphenyl)-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethanone
SMILESCSC(C(=O)c1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H18O3S2/c1-12-7-9-15(10-8-12)22(19,20)17(21-3)16(18)14-6-4-5-13(2)11-14/h4-11,17H,1-3H3
InChIKeyWKRYGXHVIWLBPD-UHFFFAOYSA-N
MW334.46 g/mol
LogP3.65
Rot. Bonds5

About 1-(3-methylphenyl)-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethanone

1-(3-methylphenyl)-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethanone (PubChem CID 12957086) has the molecular formula C17H18O3S2 and a molecular weight of 334.46 g/mol. Its IUPAC name is 1-(3-methylphenyl)-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethanone.

Molecular Properties

Compound Name1-(3-methylphenyl)-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethanone
PubChem CID12957086
Molecular FormulaC17H18O3S2
Molecular Weight334.46 g/mol
Exact Mass334.07
IUPAC Name1-(3-methylphenyl)-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethanone
SMILESCSC(C(=O)c1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H18O3S2/c1-12-7-9-15(10-8-12)22(19,20)17(21-3)16(18)14-6-4-5-13(2)11-14/h4-11,17H,1-3H3
InChIKeyWKRYGXHVIWLBPD-UHFFFAOYSA-N
XLogP3.65
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethanone?
The IUPAC name of 1-(3-methylphenyl)-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethanone (CID 12957086) is 1-(3-methylphenyl)-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethanone.
What is the SMILES notation for 1-(3-methylphenyl)-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethanone?
The canonical SMILES for 1-(3-methylphenyl)-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethanone is CSC(C(=O)c1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-(3-methylphenyl)-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethanone?
The InChIKey is WKRYGXHVIWLBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3S2/c1-12-7-9-15(10-8-12)22(19,20)17(21-3)16(18)14-6-4-5-13(2)11-14/h4-11,17H,1-3H3.
What are the key properties of 1-(3-methylphenyl)-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethanone?
1-(3-methylphenyl)-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethanone has a molecular weight of 334.46 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethanone is sourced from PubChem (CID 12957086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).