3-(benzenesulfinyl)-4-[(2,6-dimethylphenyl)methyl]-3-methyloxan-2-one

C21H24O3S — CID 14862296

IUPAC3-(benzenesulfinyl)-4-[(2,6-dimethylphenyl)methyl]-3-methyloxan-2-one
SMILESCc1cccc(C)c1CC1CCOC(=O)C1(C)S(=O)c1ccccc1
InChIInChI=1S/C21H24O3S/c1-15-8-7-9-16(2)19(15)14-17-12-13-24-20(22)21(17,3)25(23)18-10-5-4-6-11-18/h4-11,17H,12-14H2,1-3H3
InChIKeyGFMISDIZWDFAIC-UHFFFAOYSA-N
MW356.49 g/mol
LogP3.98
Rot. Bonds4

About 3-(benzenesulfinyl)-4-[(2,6-dimethylphenyl)methyl]-3-methyloxan-2-one

3-(benzenesulfinyl)-4-[(2,6-dimethylphenyl)methyl]-3-methyloxan-2-one (PubChem CID 14862296) has the molecular formula C21H24O3S and a molecular weight of 356.49 g/mol. Its IUPAC name is 3-(benzenesulfinyl)-4-[(2,6-dimethylphenyl)methyl]-3-methyloxan-2-one.

Molecular Properties

Compound Name3-(benzenesulfinyl)-4-[(2,6-dimethylphenyl)methyl]-3-methyloxan-2-one
PubChem CID14862296
Molecular FormulaC21H24O3S
Molecular Weight356.49 g/mol
Exact Mass356.14
IUPAC Name3-(benzenesulfinyl)-4-[(2,6-dimethylphenyl)methyl]-3-methyloxan-2-one
SMILESCc1cccc(C)c1CC1CCOC(=O)C1(C)S(=O)c1ccccc1
InChIInChI=1S/C21H24O3S/c1-15-8-7-9-16(2)19(15)14-17-12-13-24-20(22)21(17,3)25(23)18-10-5-4-6-11-18/h4-11,17H,12-14H2,1-3H3
InChIKeyGFMISDIZWDFAIC-UHFFFAOYSA-N
XLogP3.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-methyl-2-(2-methylphenyl)oxolan-3-yl]methanamine
CID 105458006
(3S)-3-[(2,6-dimethylphenyl)methyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
CID 59741151
3-[(2,6-dimethylphenyl)methyl]pyrrolidin-2-one
CID 70966416
[(S)-[(1R)-1-chloro-2,2-dimethylcyclopropyl]sulfinyl]benzene
CID 97289800
(1R,5S,6R)-5,6-dimethyl-1-(4-methylphenyl)sulfinyl-3-oxabicyclo[3.1.0]hexan-2-one
CID 102256268
4-[(3-hydroxy-2,6-dimethylphenyl)methyl]-5,5-dimethyloxolan-2-one
CID 162847491
(3R)-3-benzyl-3-methyloxolan-2-one
CID 10261923
4-amino-3,3-dimethyloxan-2-one
CID 59657923
4-[(2,6-dimethylphenyl)methyl]piperidine
CID 103840873
3-methyl-3-phenyloxolan-2-one
CID 15937425
4-[1-(dimethylamino)ethyl]-3,3-diphenyloxolan-2-one
CID 140784136
2-[2-[(2-amino-6-methylphenyl)methyl]-1,3-dioxolan-2-yl]acetic acid
CID 163321108

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfinyl)-4-[(2,6-dimethylphenyl)methyl]-3-methyloxan-2-one?
The IUPAC name of 3-(benzenesulfinyl)-4-[(2,6-dimethylphenyl)methyl]-3-methyloxan-2-one (CID 14862296) is 3-(benzenesulfinyl)-4-[(2,6-dimethylphenyl)methyl]-3-methyloxan-2-one.
What is the SMILES notation for 3-(benzenesulfinyl)-4-[(2,6-dimethylphenyl)methyl]-3-methyloxan-2-one?
The canonical SMILES for 3-(benzenesulfinyl)-4-[(2,6-dimethylphenyl)methyl]-3-methyloxan-2-one is Cc1cccc(C)c1CC1CCOC(=O)C1(C)S(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfinyl)-4-[(2,6-dimethylphenyl)methyl]-3-methyloxan-2-one?
The InChIKey is GFMISDIZWDFAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O3S/c1-15-8-7-9-16(2)19(15)14-17-12-13-24-20(22)21(17,3)25(23)18-10-5-4-6-11-18/h4-11,17H,12-14H2,1-3H3.
What are the key properties of 3-(benzenesulfinyl)-4-[(2,6-dimethylphenyl)methyl]-3-methyloxan-2-one?
3-(benzenesulfinyl)-4-[(2,6-dimethylphenyl)methyl]-3-methyloxan-2-one has a molecular weight of 356.49 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfinyl)-4-[(2,6-dimethylphenyl)methyl]-3-methyloxan-2-one is sourced from PubChem (CID 14862296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).