[5-(2-dimethylsulfonioethyl)-3,6-dioxo-1,4-dioxan-2-yl]methyl-dimethylsulfanium

C11H20O4S2+2 — CID 140613417

IUPAC[5-(2-dimethylsulfonioethyl)-3,6-dioxo-1,4-dioxan-2-yl]methyl-dimethylsulfanium
SMILESC[S+](C)CCC1OC(=O)C(C[S+](C)C)OC1=O
InChIInChI=1S/C11H20O4S2/c1-16(2)6-5-8-10(12)15-9(7-17(3)4)11(13)14-8/h8-9H,5-7H2,1-4H3/q+2
InChIKeyHLRLYMZASVRMTI-UHFFFAOYSA-N
MW280.41 g/mol
LogP-0.03
Rot. Bonds5

About [5-(2-dimethylsulfonioethyl)-3,6-dioxo-1,4-dioxan-2-yl]methyl-dimethylsulfanium

[5-(2-dimethylsulfonioethyl)-3,6-dioxo-1,4-dioxan-2-yl]methyl-dimethylsulfanium (PubChem CID 140613417) has the molecular formula C11H20O4S2+2 and a molecular weight of 280.41 g/mol. Its IUPAC name is [5-(2-dimethylsulfonioethyl)-3,6-dioxo-1,4-dioxan-2-yl]methyl-dimethylsulfanium.

Molecular Properties

Compound Name[5-(2-dimethylsulfonioethyl)-3,6-dioxo-1,4-dioxan-2-yl]methyl-dimethylsulfanium
PubChem CID140613417
Molecular FormulaC11H20O4S2+2
Molecular Weight280.41 g/mol
Exact Mass280.08
IUPAC Name[5-(2-dimethylsulfonioethyl)-3,6-dioxo-1,4-dioxan-2-yl]methyl-dimethylsulfanium
SMILESC[S+](C)CCC1OC(=O)C(C[S+](C)C)OC1=O
InChIInChI=1S/C11H20O4S2/c1-16(2)6-5-8-10(12)15-9(7-17(3)4)11(13)14-8/h8-9H,5-7H2,1-4H3/q+2
InChIKeyHLRLYMZASVRMTI-UHFFFAOYSA-N
XLogP-0.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 5-0.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze [5-(2-dimethylsulfonioethyl)-3,6-dioxo-1,4-dioxan-2-yl]methyl-dimethylsulfanium with MolForge

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Related Compounds

ethyl (2S,6S)-6-methyl-1,3-oxathiane-2-carboxylate
CID 5325396
ethyl (2R,6S)-6-methyl-1,3-oxathiane-2-carboxylate
CID 5325397
[1-(2-Methyloxathian-2-yl)-2-propan-2-yloxyethyl] propanoate
CID 20577954
alpha(S)-Acetoxy-1,3-dithiolane-2-propanoic acid ethyl ester
CID 53664781
2-Methylsulfanylethyl 3-ethylsulfanyl-2-formyloxypropanoate
CID 54021121
2-Acetoxy-4-(methylthio)butanoic acid, 2-propyl ester
CID 56630817
Methionine Impurity 39
CID 57324490
3-Methylsulfanylpropyl 2-acetyloxybutanoate
CID 57579325
[1-(2-Methoxyethoxy)-1-oxopropan-2-yl] 4-sulfanylbutanoate
CID 57901324
[2-[(5,6-Dimethyl-1,4-dithian-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate
CID 59637997
[2-[(6-Methyl-1,4-dithian-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate
CID 59638006
[2-[(6-Methyl-1,4-dithian-2-yl)oxy]-2-oxoethyl] 2-methylbutanoate
CID 59638052

Frequently Asked Questions

What is the IUPAC name of [5-(2-dimethylsulfonioethyl)-3,6-dioxo-1,4-dioxan-2-yl]methyl-dimethylsulfanium?
The IUPAC name of [5-(2-dimethylsulfonioethyl)-3,6-dioxo-1,4-dioxan-2-yl]methyl-dimethylsulfanium (CID 140613417) is [5-(2-dimethylsulfonioethyl)-3,6-dioxo-1,4-dioxan-2-yl]methyl-dimethylsulfanium.
What is the SMILES notation for [5-(2-dimethylsulfonioethyl)-3,6-dioxo-1,4-dioxan-2-yl]methyl-dimethylsulfanium?
The canonical SMILES for [5-(2-dimethylsulfonioethyl)-3,6-dioxo-1,4-dioxan-2-yl]methyl-dimethylsulfanium is C[S+](C)CCC1OC(=O)C(C[S+](C)C)OC1=O.
What is the InChIKey of [5-(2-dimethylsulfonioethyl)-3,6-dioxo-1,4-dioxan-2-yl]methyl-dimethylsulfanium?
The InChIKey is HLRLYMZASVRMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4S2/c1-16(2)6-5-8-10(12)15-9(7-17(3)4)11(13)14-8/h8-9H,5-7H2,1-4H3/q+2.
What are the key properties of [5-(2-dimethylsulfonioethyl)-3,6-dioxo-1,4-dioxan-2-yl]methyl-dimethylsulfanium?
[5-(2-dimethylsulfonioethyl)-3,6-dioxo-1,4-dioxan-2-yl]methyl-dimethylsulfanium has a molecular weight of 280.41 g/mol, XLogP of -0.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-dimethylsulfonioethyl)-3,6-dioxo-1,4-dioxan-2-yl]methyl-dimethylsulfanium is sourced from PubChem (CID 140613417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).