3-benzoyl-4,4-dimethyl-2-(4-methylphenyl)sulfinylcyclopent-2-en-1-one

C21H20O3S — CID 72696950

IUPAC3-benzoyl-4,4-dimethyl-2-(4-methylphenyl)sulfinylcyclopent-2-en-1-one
SMILESCc1ccc(S(=O)C2=C(C(=O)c3ccccc3)C(C)(C)CC2=O)cc1
InChIInChI=1S/C21H20O3S/c1-14-9-11-16(12-10-14)25(24)20-17(22)13-21(2,3)18(20)19(23)15-7-5-4-6-8-15/h4-12H,13H2,1-3H3
InChIKeyWXGMOBBNXKOEHM-UHFFFAOYSA-N
MW352.46 g/mol
LogP4.24
Rot. Bonds4

About 3-benzoyl-4,4-dimethyl-2-(4-methylphenyl)sulfinylcyclopent-2-en-1-one

3-benzoyl-4,4-dimethyl-2-(4-methylphenyl)sulfinylcyclopent-2-en-1-one (PubChem CID 72696950) has the molecular formula C21H20O3S and a molecular weight of 352.46 g/mol. Its IUPAC name is 3-benzoyl-4,4-dimethyl-2-(4-methylphenyl)sulfinylcyclopent-2-en-1-one.

Molecular Properties

Compound Name3-benzoyl-4,4-dimethyl-2-(4-methylphenyl)sulfinylcyclopent-2-en-1-one
PubChem CID72696950
Molecular FormulaC21H20O3S
Molecular Weight352.46 g/mol
Exact Mass352.11
IUPAC Name3-benzoyl-4,4-dimethyl-2-(4-methylphenyl)sulfinylcyclopent-2-en-1-one
SMILESCc1ccc(S(=O)C2=C(C(=O)c3ccccc3)C(C)(C)CC2=O)cc1
InChIInChI=1S/C21H20O3S/c1-14-9-11-16(12-10-14)25(24)20-17(22)13-21(2,3)18(20)19(23)15-7-5-4-6-8-15/h4-12H,13H2,1-3H3
InChIKeyWXGMOBBNXKOEHM-UHFFFAOYSA-N
XLogP4.24
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-4,4-dimethyl-2-(4-methylphenyl)sulfinylcyclopent-2-en-1-one?
The IUPAC name of 3-benzoyl-4,4-dimethyl-2-(4-methylphenyl)sulfinylcyclopent-2-en-1-one (CID 72696950) is 3-benzoyl-4,4-dimethyl-2-(4-methylphenyl)sulfinylcyclopent-2-en-1-one.
What is the SMILES notation for 3-benzoyl-4,4-dimethyl-2-(4-methylphenyl)sulfinylcyclopent-2-en-1-one?
The canonical SMILES for 3-benzoyl-4,4-dimethyl-2-(4-methylphenyl)sulfinylcyclopent-2-en-1-one is Cc1ccc(S(=O)C2=C(C(=O)c3ccccc3)C(C)(C)CC2=O)cc1.
What is the InChIKey of 3-benzoyl-4,4-dimethyl-2-(4-methylphenyl)sulfinylcyclopent-2-en-1-one?
The InChIKey is WXGMOBBNXKOEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O3S/c1-14-9-11-16(12-10-14)25(24)20-17(22)13-21(2,3)18(20)19(23)15-7-5-4-6-8-15/h4-12H,13H2,1-3H3.
What are the key properties of 3-benzoyl-4,4-dimethyl-2-(4-methylphenyl)sulfinylcyclopent-2-en-1-one?
3-benzoyl-4,4-dimethyl-2-(4-methylphenyl)sulfinylcyclopent-2-en-1-one has a molecular weight of 352.46 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-4,4-dimethyl-2-(4-methylphenyl)sulfinylcyclopent-2-en-1-one is sourced from PubChem (CID 72696950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).