5-methoxy-2,2-dimethyl-6-phenyl-6-phenylsulfanylhexan-3-one

C21H26O2S — CID 14227219

IUPAC5-methoxy-2,2-dimethyl-6-phenyl-6-phenylsulfanylhexan-3-one
SMILESCOC(CC(=O)C(C)(C)C)C(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C21H26O2S/c1-21(2,3)19(22)15-18(23-4)20(16-11-7-5-8-12-16)24-17-13-9-6-10-14-17/h5-14,18,20H,15H2,1-4H3
InChIKeyDTSBHWGKYAODQG-UHFFFAOYSA-N
MW342.50 g/mol
LogP5.54
Rot. Bonds7

About 5-methoxy-2,2-dimethyl-6-phenyl-6-phenylsulfanylhexan-3-one

5-methoxy-2,2-dimethyl-6-phenyl-6-phenylsulfanylhexan-3-one (PubChem CID 14227219) has the molecular formula C21H26O2S and a molecular weight of 342.50 g/mol. Its IUPAC name is 5-methoxy-2,2-dimethyl-6-phenyl-6-phenylsulfanylhexan-3-one.

Molecular Properties

Compound Name5-methoxy-2,2-dimethyl-6-phenyl-6-phenylsulfanylhexan-3-one
PubChem CID14227219
Molecular FormulaC21H26O2S
Molecular Weight342.50 g/mol
Exact Mass342.17
IUPAC Name5-methoxy-2,2-dimethyl-6-phenyl-6-phenylsulfanylhexan-3-one
SMILESCOC(CC(=O)C(C)(C)C)C(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C21H26O2S/c1-21(2,3)19(22)15-18(23-4)20(16-11-7-5-8-12-16)24-17-13-9-6-10-14-17/h5-14,18,20H,15H2,1-4H3
InChIKeyDTSBHWGKYAODQG-UHFFFAOYSA-N
XLogP5.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.50
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-Methoxy-1,7-diphenylheptan-4-one
CID 24881476
5-Methoxy-1,6-diphenylhexan-3-one
CID 24881815
Tetramic acid, 76
CID 91899484
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
Methyl phenyl(phenylsulfanyl)acetate
CID 12328276
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
Methyl 2-phenyl-2-phenylsulfanylpent-4-enoate
CID 11055629
Ethyl 2-benzyl-2-methyl-3-oxo-4-(2,3,4,5,6-pentafluorophenyl)sulfanylbutanoate
CID 10432932

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2,2-dimethyl-6-phenyl-6-phenylsulfanylhexan-3-one?
The IUPAC name of 5-methoxy-2,2-dimethyl-6-phenyl-6-phenylsulfanylhexan-3-one (CID 14227219) is 5-methoxy-2,2-dimethyl-6-phenyl-6-phenylsulfanylhexan-3-one.
What is the SMILES notation for 5-methoxy-2,2-dimethyl-6-phenyl-6-phenylsulfanylhexan-3-one?
The canonical SMILES for 5-methoxy-2,2-dimethyl-6-phenyl-6-phenylsulfanylhexan-3-one is COC(CC(=O)C(C)(C)C)C(Sc1ccccc1)c1ccccc1.
What is the InChIKey of 5-methoxy-2,2-dimethyl-6-phenyl-6-phenylsulfanylhexan-3-one?
The InChIKey is DTSBHWGKYAODQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O2S/c1-21(2,3)19(22)15-18(23-4)20(16-11-7-5-8-12-16)24-17-13-9-6-10-14-17/h5-14,18,20H,15H2,1-4H3.
What are the key properties of 5-methoxy-2,2-dimethyl-6-phenyl-6-phenylsulfanylhexan-3-one?
5-methoxy-2,2-dimethyl-6-phenyl-6-phenylsulfanylhexan-3-one has a molecular weight of 342.50 g/mol, XLogP of 5.54, 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-dimethyl-6-phenyl-6-phenylsulfanylhexan-3-one is sourced from PubChem (CID 14227219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).