2,2-dimethyl-5-(1-phenylsulfanylpropyl)-1,3-dioxane-4,6-dione

C15H18O4S — CID 14245804

IUPAC2,2-dimethyl-5-(1-phenylsulfanylpropyl)-1,3-dioxane-4,6-dione
SMILESCCC(Sc1ccccc1)C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C15H18O4S/c1-4-11(20-10-8-6-5-7-9-10)12-13(16)18-15(2,3)19-14(12)17/h5-9,11-12H,4H2,1-3H3
InChIKeyBSBDCJCSUHQSSS-UHFFFAOYSA-N
MW294.37 g/mol
LogP3.01
Rot. Bonds4

About 2,2-dimethyl-5-(1-phenylsulfanylpropyl)-1,3-dioxane-4,6-dione

2,2-dimethyl-5-(1-phenylsulfanylpropyl)-1,3-dioxane-4,6-dione (PubChem CID 14245804) has the molecular formula C15H18O4S and a molecular weight of 294.37 g/mol. Its IUPAC name is 2,2-dimethyl-5-(1-phenylsulfanylpropyl)-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-(1-phenylsulfanylpropyl)-1,3-dioxane-4,6-dione
PubChem CID14245804
Molecular FormulaC15H18O4S
Molecular Weight294.37 g/mol
Exact Mass294.09
IUPAC Name2,2-dimethyl-5-(1-phenylsulfanylpropyl)-1,3-dioxane-4,6-dione
SMILESCCC(Sc1ccccc1)C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C15H18O4S/c1-4-11(20-10-8-6-5-7-9-10)12-13(16)18-15(2,3)19-14(12)17/h5-9,11-12H,4H2,1-3H3
InChIKeyBSBDCJCSUHQSSS-UHFFFAOYSA-N
XLogP3.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 53.01
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

Diethyl [2-(phenylthio)ethyl]malonate
CID 73789
Dimethyl (2-(phenylthio)ethyl)malonate
CID 390699
5-[(1R,2S)-2-(2-fluorophenyl)sulfanylcyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 102573440
Ethyl 3-oxo-5-phenylsulfanylpentanoate
CID 11379762
Dimethyl 2-phenylsulfanylcyclobutane-1,1-dicarboxylate
CID 85697775
tert-butyl (2S)-2-methyl-3-oxo-2-phenylsulfanylpentanoate
CID 101765806
methyl (2S)-5,6-dimethoxy-5,6-dimethyl-2-(3-phenylsulfanylpropyl)-1,4-dioxane-2-carboxylate
CID 134832786
Dimethyl 2-(1-phenylsulfanylethyl)propanedioate
CID 134860151
(6R)-2,2-dimethyl-4-phenylsulfanyl-6-propan-2-yl-1,3-dioxane
CID 134890527
methyl (1S,2S)-2-phenylsulfanylcyclohex-3-ene-1-carboxylate
CID 134980319
methyl (1S,2R)-2-phenylsulfanylcyclohex-3-ene-1-carboxylate
CID 134980320
Ethyl 2-[2-(2-fluorophenyl)sulfanylacetyl]pentanoate
CID 83049997

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(1-phenylsulfanylpropyl)-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-(1-phenylsulfanylpropyl)-1,3-dioxane-4,6-dione (CID 14245804) is 2,2-dimethyl-5-(1-phenylsulfanylpropyl)-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-(1-phenylsulfanylpropyl)-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-(1-phenylsulfanylpropyl)-1,3-dioxane-4,6-dione is CCC(Sc1ccccc1)C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 2,2-dimethyl-5-(1-phenylsulfanylpropyl)-1,3-dioxane-4,6-dione?
The InChIKey is BSBDCJCSUHQSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4S/c1-4-11(20-10-8-6-5-7-9-10)12-13(16)18-15(2,3)19-14(12)17/h5-9,11-12H,4H2,1-3H3.
What are the key properties of 2,2-dimethyl-5-(1-phenylsulfanylpropyl)-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-(1-phenylsulfanylpropyl)-1,3-dioxane-4,6-dione has a molecular weight of 294.37 g/mol, XLogP of 3.01, 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-(1-phenylsulfanylpropyl)-1,3-dioxane-4,6-dione is sourced from PubChem (CID 14245804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).