5-methoxy-2,2,4-trimethyl-6-phenyl-6-phenylsulfanylhexan-3-one

C22H28O2S — CID 134875066

IUPAC5-methoxy-2,2,4-trimethyl-6-phenyl-6-phenylsulfanylhexan-3-one
SMILESCOC(C(C)C(=O)C(C)(C)C)C(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C22H28O2S/c1-16(21(23)22(2,3)4)19(24-5)20(17-12-8-6-9-13-17)25-18-14-10-7-11-15-18/h6-16,19-20H,1-5H3
InChIKeyLCQDWGWFEYEQTH-UHFFFAOYSA-N
MW356.53 g/mol
LogP5.79
Rot. Bonds7

About 5-methoxy-2,2,4-trimethyl-6-phenyl-6-phenylsulfanylhexan-3-one

5-methoxy-2,2,4-trimethyl-6-phenyl-6-phenylsulfanylhexan-3-one (PubChem CID 134875066) has the molecular formula C22H28O2S and a molecular weight of 356.53 g/mol. Its IUPAC name is 5-methoxy-2,2,4-trimethyl-6-phenyl-6-phenylsulfanylhexan-3-one.

Molecular Properties

Compound Name5-methoxy-2,2,4-trimethyl-6-phenyl-6-phenylsulfanylhexan-3-one
PubChem CID134875066
Molecular FormulaC22H28O2S
Molecular Weight356.53 g/mol
Exact Mass356.18
IUPAC Name5-methoxy-2,2,4-trimethyl-6-phenyl-6-phenylsulfanylhexan-3-one
SMILESCOC(C(C)C(=O)C(C)(C)C)C(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C22H28O2S/c1-16(21(23)22(2,3)4)19(24-5)20(17-12-8-6-9-13-17)25-18-14-10-7-11-15-18/h6-16,19-20H,1-5H3
InChIKeyLCQDWGWFEYEQTH-UHFFFAOYSA-N
XLogP5.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.53
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-methoxy-2,2,4-trimethyl-6-phenyl-6-phenylsulfanylhexan-3-one with MolForge

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Related Compounds

2-Ethyl-4-(phenethyloxymethyl)-3-phenylsulfanyl-5-thioxo-cyclohex-2-en-1-one
CID 3008259
4-Ethyl-6-(isopropoxymethyl)-5-phenylsulfanyl-cyclohex-4-ene-1,3-dione
CID 3008263
6-(Cyclohexoxymethyl)-4-ethyl-5-phenylsulfanyl-cyclohex-4-ene-1,3-dione
CID 3008264
6-(Cyclohexylmethoxymethyl)-4-ethyl-5-phenylsulfanyl-cyclohex-4-ene-1,3-dione
CID 3008265
4-Ethyl-6-(phenethyloxymethyl)-5-phenylsulfanyl-cyclohex-4-ene-1,3-dione
CID 3008266
1-Benzyloxy-8,11,11-trimethyl-6-phenylthiobicyclo(5.3.1)undec-7-en-3-one
CID 131636
1-Benzyloxy-4,8,11,11-tetramethyl-6-phenylthiobicyclo(5.3.1)undec-7-en-3-one
CID 3083131
Ethyl 3-phenyl-2-(phenylsulfanyl)propanoate
CID 257580
5-Methoxy-2,2-dimethyl-6-phenyl-6-phenylsulfanylhexan-3-one
CID 14227219
Ethyl 2-benzyl-2-methyl-3-oxo-4-(2,3,4,5,6-pentafluorophenyl)sulfanylbutanoate
CID 10432932
[1-[4-[2-(4-Fluorophenyl)sulfanylethyl]phenyl]-5-oxohexan-3-yl] 3-methoxybutanoate
CID 20806759
4-Methoxy-6-[4-[2-(2,3,4,5,6-pentafluorophenyl)sulfanylethyl]phenyl]hexan-2-one
CID 20806767

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2,2,4-trimethyl-6-phenyl-6-phenylsulfanylhexan-3-one?
The IUPAC name of 5-methoxy-2,2,4-trimethyl-6-phenyl-6-phenylsulfanylhexan-3-one (CID 134875066) is 5-methoxy-2,2,4-trimethyl-6-phenyl-6-phenylsulfanylhexan-3-one.
What is the SMILES notation for 5-methoxy-2,2,4-trimethyl-6-phenyl-6-phenylsulfanylhexan-3-one?
The canonical SMILES for 5-methoxy-2,2,4-trimethyl-6-phenyl-6-phenylsulfanylhexan-3-one is COC(C(C)C(=O)C(C)(C)C)C(Sc1ccccc1)c1ccccc1.
What is the InChIKey of 5-methoxy-2,2,4-trimethyl-6-phenyl-6-phenylsulfanylhexan-3-one?
The InChIKey is LCQDWGWFEYEQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O2S/c1-16(21(23)22(2,3)4)19(24-5)20(17-12-8-6-9-13-17)25-18-14-10-7-11-15-18/h6-16,19-20H,1-5H3.
What are the key properties of 5-methoxy-2,2,4-trimethyl-6-phenyl-6-phenylsulfanylhexan-3-one?
5-methoxy-2,2,4-trimethyl-6-phenyl-6-phenylsulfanylhexan-3-one has a molecular weight of 356.53 g/mol, XLogP of 5.79, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2,2,4-trimethyl-6-phenyl-6-phenylsulfanylhexan-3-one is sourced from PubChem (CID 134875066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).