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

C8H10O4S — CID 14591611

IUPAC2,2-dimethyl-5-(methylsulfanylmethylidene)-1,3-dioxane-4,6-dione
SMILESCSC=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C8H10O4S/c1-8(2)11-6(9)5(4-13-3)7(10)12-8/h4H,1-3H3
InChIKeyDMLFLHPFIIWTPL-UHFFFAOYSA-N
MW202.23 g/mol
LogP1.07
Rot. Bonds1

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

2,2-dimethyl-5-(methylsulfanylmethylidene)-1,3-dioxane-4,6-dione (PubChem CID 14591611) has the molecular formula C8H10O4S and a molecular weight of 202.23 g/mol. Its IUPAC name is 2,2-dimethyl-5-(methylsulfanylmethylidene)-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-(methylsulfanylmethylidene)-1,3-dioxane-4,6-dione
PubChem CID14591611
Molecular FormulaC8H10O4S
Molecular Weight202.23 g/mol
Exact Mass202.03
IUPAC Name2,2-dimethyl-5-(methylsulfanylmethylidene)-1,3-dioxane-4,6-dione
SMILESCSC=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C8H10O4S/c1-8(2)11-6(9)5(4-13-3)7(10)12-8/h4H,1-3H3
InChIKeyDMLFLHPFIIWTPL-UHFFFAOYSA-N
XLogP1.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.23
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(methylsulfanylmethylidene)-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-(methylsulfanylmethylidene)-1,3-dioxane-4,6-dione (CID 14591611) is 2,2-dimethyl-5-(methylsulfanylmethylidene)-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-(methylsulfanylmethylidene)-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-(methylsulfanylmethylidene)-1,3-dioxane-4,6-dione is CSC=C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 2,2-dimethyl-5-(methylsulfanylmethylidene)-1,3-dioxane-4,6-dione?
The InChIKey is DMLFLHPFIIWTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4S/c1-8(2)11-6(9)5(4-13-3)7(10)12-8/h4H,1-3H3.
What are the key properties of 2,2-dimethyl-5-(methylsulfanylmethylidene)-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-(methylsulfanylmethylidene)-1,3-dioxane-4,6-dione has a molecular weight of 202.23 g/mol, XLogP of 1.07, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(methylsulfanylmethylidene)-1,3-dioxane-4,6-dione is sourced from PubChem (CID 14591611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).