2,2-dimethyl-5-[phenyl(phenylsulfanyl)methyl]-1,3-dioxane-4,6-dione

C19H18O4S — CID 14245808

IUPAC2,2-dimethyl-5-[phenyl(phenylsulfanyl)methyl]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(C(Sc2ccccc2)c2ccccc2)C(=O)O1
InChIInChI=1S/C19H18O4S/c1-19(2)22-17(20)15(18(21)23-19)16(13-9-5-3-6-10-13)24-14-11-7-4-8-12-14/h3-12,15-16H,1-2H3
InChIKeyPUMWATGBQBLIGY-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.97
Rot. Bonds4

About 2,2-dimethyl-5-[phenyl(phenylsulfanyl)methyl]-1,3-dioxane-4,6-dione

2,2-dimethyl-5-[phenyl(phenylsulfanyl)methyl]-1,3-dioxane-4,6-dione (PubChem CID 14245808) has the molecular formula C19H18O4S and a molecular weight of 342.42 g/mol. Its IUPAC name is 2,2-dimethyl-5-[phenyl(phenylsulfanyl)methyl]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[phenyl(phenylsulfanyl)methyl]-1,3-dioxane-4,6-dione
PubChem CID14245808
Molecular FormulaC19H18O4S
Molecular Weight342.42 g/mol
Exact Mass342.09
IUPAC Name2,2-dimethyl-5-[phenyl(phenylsulfanyl)methyl]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(C(Sc2ccccc2)c2ccccc2)C(=O)O1
InChIInChI=1S/C19H18O4S/c1-19(2)22-17(20)15(18(21)23-19)16(13-9-5-3-6-10-13)24-14-11-7-4-8-12-14/h3-12,15-16H,1-2H3
InChIKeyPUMWATGBQBLIGY-UHFFFAOYSA-N
XLogP3.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5,5-Dibenzyl-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 380818
Ethyl 3-phenyl-2-(phenylsulfanyl)propanoate
CID 257580
Dimethyl 3-phenyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
CID 101376300
(5s)-2',2',7-Trimethyl-5-phenyl-2,3,3a,4,5,6-hexahydrospiro[1-benzothiophene-4,5'-[1,3]di-oxane]-4',6'-dione 1,1-dioxide
CID 129753751
Diethyl 2-{[(3-methoxy-3-oxopropyl)sulfanyl](phenyl)methyl}malonate
CID 129839748
Ethyl 2-benzoyl-3-phenyl-3-phenylsulfanylpropanoate
CID 101844353
5-[(1R,2S)-2-(2-fluorophenyl)sulfanylcyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 102573440
[1-[4-[2-(4-Fluorophenyl)sulfanylethyl]phenyl]-5-oxohexan-3-yl] 3-methoxybutanoate
CID 20806759
Dimethyl 2-[[4-(trifluoromethyl)phenyl]sulfanyl-(2,3,6-trifluorophenyl)methyl]propanedioate
CID 58445324
Dimethyl 2-[(3,5-difluorophenyl)sulfanyl-(2,3,6-trifluorophenyl)methyl]propanedioate
CID 58445370
Dimethyl 2-[2-(4-fluorophenyl)sulfonyl-1-phenylethyl]propanedioate
CID 69979339
methyl (2S)-2-benzyl-3-(4-fluorophenyl)sulfanylpropanoate
CID 70865604

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[phenyl(phenylsulfanyl)methyl]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[phenyl(phenylsulfanyl)methyl]-1,3-dioxane-4,6-dione (CID 14245808) is 2,2-dimethyl-5-[phenyl(phenylsulfanyl)methyl]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[phenyl(phenylsulfanyl)methyl]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[phenyl(phenylsulfanyl)methyl]-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(C(Sc2ccccc2)c2ccccc2)C(=O)O1.
What is the InChIKey of 2,2-dimethyl-5-[phenyl(phenylsulfanyl)methyl]-1,3-dioxane-4,6-dione?
The InChIKey is PUMWATGBQBLIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O4S/c1-19(2)22-17(20)15(18(21)23-19)16(13-9-5-3-6-10-13)24-14-11-7-4-8-12-14/h3-12,15-16H,1-2H3.
What are the key properties of 2,2-dimethyl-5-[phenyl(phenylsulfanyl)methyl]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[phenyl(phenylsulfanyl)methyl]-1,3-dioxane-4,6-dione has a molecular weight of 342.42 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[phenyl(phenylsulfanyl)methyl]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 14245808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).