2,2-dimethyl-5-sulfanylidene-1,3-dioxane-4,6-dione

C6H6O4S — CID 101415621

IUPAC2,2-dimethyl-5-sulfanylidene-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=S)C(=O)O1
InChIInChI=1S/C6H6O4S/c1-6(2)9-4(7)3(11)5(8)10-6/h1-2H3
InChIKeyNJEOJVBCCDYOPG-UHFFFAOYSA-N
MW174.18 g/mol
LogP0.19
Rot. Bonds

About 2,2-dimethyl-5-sulfanylidene-1,3-dioxane-4,6-dione

2,2-dimethyl-5-sulfanylidene-1,3-dioxane-4,6-dione (PubChem CID 101415621) has the molecular formula C6H6O4S and a molecular weight of 174.18 g/mol. Its IUPAC name is 2,2-dimethyl-5-sulfanylidene-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-sulfanylidene-1,3-dioxane-4,6-dione
PubChem CID101415621
Molecular FormulaC6H6O4S
Molecular Weight174.18 g/mol
Exact Mass174.00
IUPAC Name2,2-dimethyl-5-sulfanylidene-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=S)C(=O)O1
InChIInChI=1S/C6H6O4S/c1-6(2)9-4(7)3(11)5(8)10-6/h1-2H3
InChIKeyNJEOJVBCCDYOPG-UHFFFAOYSA-N
XLogP0.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.18
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2,2,5,6-tetramethyl-1,3-dioxin-4-one
CID 537695
5-(hydroxymethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 11137577
2,2-dimethyl-5-(oxomethylidene)-1,3-dioxolan-4-one
CID 14022861
5-(dimethylaminomethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 2751156
2,2-dimethyl-(514C)1,3-dioxane-4,6-dione
CID 11367066
1,7-diethyl-4,4,8,8-tetramethyl-3,5-dioxabicyclo[5.1.0]octane-2,6-dione
CID 70869397
5-[(2E)-2-hydrazinylideneethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 146432675
2,2-dimethyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one
CID 11344377
5-(2-fluoro-1-hydroxyethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 54708039
2,2,6-trimethyl-5-(trifluoromethyl)-1,3-dioxin-4-one
CID 15001690
3,3-dimethylbenzo[f][1,3]benzodioxin-1-one
CID 142590580
CID 11296096
CID 11296096

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-sulfanylidene-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-sulfanylidene-1,3-dioxane-4,6-dione (CID 101415621) is 2,2-dimethyl-5-sulfanylidene-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-sulfanylidene-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-sulfanylidene-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=S)C(=O)O1.
What is the InChIKey of 2,2-dimethyl-5-sulfanylidene-1,3-dioxane-4,6-dione?
The InChIKey is NJEOJVBCCDYOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O4S/c1-6(2)9-4(7)3(11)5(8)10-6/h1-2H3.
What are the key properties of 2,2-dimethyl-5-sulfanylidene-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-sulfanylidene-1,3-dioxane-4,6-dione has a molecular weight of 174.18 g/mol, XLogP of 0.19, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-sulfanylidene-1,3-dioxane-4,6-dione is sourced from PubChem (CID 101415621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).