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

C16H20O4S — CID 14245805

IUPAC2,2-dimethyl-5-(1-phenylsulfanylbutyl)-1,3-dioxane-4,6-dione
SMILESCCCC(Sc1ccccc1)C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C16H20O4S/c1-4-8-12(21-11-9-6-5-7-10-11)13-14(17)19-16(2,3)20-15(13)18/h5-7,9-10,12-13H,4,8H2,1-3H3
InChIKeyIGLVYKDQQAOVKU-UHFFFAOYSA-N
MW308.40 g/mol
LogP3.40
Rot. Bonds5

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

2,2-dimethyl-5-(1-phenylsulfanylbutyl)-1,3-dioxane-4,6-dione (PubChem CID 14245805) has the molecular formula C16H20O4S and a molecular weight of 308.40 g/mol. Its IUPAC name is 2,2-dimethyl-5-(1-phenylsulfanylbutyl)-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-(1-phenylsulfanylbutyl)-1,3-dioxane-4,6-dione
PubChem CID14245805
Molecular FormulaC16H20O4S
Molecular Weight308.40 g/mol
Exact Mass308.11
IUPAC Name2,2-dimethyl-5-(1-phenylsulfanylbutyl)-1,3-dioxane-4,6-dione
SMILESCCCC(Sc1ccccc1)C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C16H20O4S/c1-4-8-12(21-11-9-6-5-7-10-11)13-14(17)19-16(2,3)20-15(13)18/h5-7,9-10,12-13H,4,8H2,1-3H3
InChIKeyIGLVYKDQQAOVKU-UHFFFAOYSA-N
XLogP3.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 53.40
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
2,2-Dimethyl-5-(2-thienyl)-1,3-dioxane-4,6-dione
CID 370300
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
2,2-Dimethyl-5-[2-(2-methylsulfanylphenyl)propan-2-yl]-1,3-dioxane-4,6-dione
CID 25212924
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
ethyl (3R)-2-(benzenesulfonyl)-4-methyl-3-[(2R,6S)-6-methyloxan-2-yl]oxypentanoate
CID 134970832
ethyl (3R)-2-(benzenesulfonyl)-4-methyl-3-[(6S)-6-methyloxan-2-yl]oxypentanoate
CID 134999995
Dimethyl 2-butyl-2-(3-phenylsulfanylprop-2-enyl)propanedioate
CID 135010909
2,2-Dimethyl-5-(1-phenylsulfanylethyl)-1,3-dioxane-4,6-dione
CID 14245803

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(1-phenylsulfanylbutyl)-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-(1-phenylsulfanylbutyl)-1,3-dioxane-4,6-dione (CID 14245805) is 2,2-dimethyl-5-(1-phenylsulfanylbutyl)-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-(1-phenylsulfanylbutyl)-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-(1-phenylsulfanylbutyl)-1,3-dioxane-4,6-dione is CCCC(Sc1ccccc1)C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 2,2-dimethyl-5-(1-phenylsulfanylbutyl)-1,3-dioxane-4,6-dione?
The InChIKey is IGLVYKDQQAOVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4S/c1-4-8-12(21-11-9-6-5-7-10-11)13-14(17)19-16(2,3)20-15(13)18/h5-7,9-10,12-13H,4,8H2,1-3H3.
What are the key properties of 2,2-dimethyl-5-(1-phenylsulfanylbutyl)-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-(1-phenylsulfanylbutyl)-1,3-dioxane-4,6-dione has a molecular weight of 308.40 g/mol, XLogP of 3.40, 5 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-phenylsulfanylbutyl)-1,3-dioxane-4,6-dione is sourced from PubChem (CID 14245805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).