5-[1,1-bis(methylsulfanyl)ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

C10H16O4S2 — CID 134566630

IUPAC5-[1,1-bis(methylsulfanyl)ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCSC(C)(SC)C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C10H16O4S2/c1-9(2)13-7(11)6(8(12)14-9)10(3,15-4)16-5/h6H,1-5H3
InChIKeyPJGFZUTVTTVOSD-UHFFFAOYSA-N
MW264.37 g/mol
LogP1.88
Rot. Bonds3

About 5-[1,1-bis(methylsulfanyl)ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[1,1-bis(methylsulfanyl)ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 134566630) has the molecular formula C10H16O4S2 and a molecular weight of 264.37 g/mol. Its IUPAC name is 5-[1,1-bis(methylsulfanyl)ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[1,1-bis(methylsulfanyl)ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID134566630
Molecular FormulaC10H16O4S2
Molecular Weight264.37 g/mol
Exact Mass264.05
IUPAC Name5-[1,1-bis(methylsulfanyl)ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCSC(C)(SC)C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C10H16O4S2/c1-9(2)13-7(11)6(8(12)14-9)10(3,15-4)16-5/h6H,1-5H3
InChIKeyPJGFZUTVTTVOSD-UHFFFAOYSA-N
XLogP1.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1,1-bis(methylsulfanyl)ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[1,1-bis(methylsulfanyl)ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 134566630) is 5-[1,1-bis(methylsulfanyl)ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[1,1-bis(methylsulfanyl)ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[1,1-bis(methylsulfanyl)ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is CSC(C)(SC)C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 5-[1,1-bis(methylsulfanyl)ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is PJGFZUTVTTVOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4S2/c1-9(2)13-7(11)6(8(12)14-9)10(3,15-4)16-5/h6H,1-5H3.
What are the key properties of 5-[1,1-bis(methylsulfanyl)ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[1,1-bis(methylsulfanyl)ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 264.37 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,1-bis(methylsulfanyl)ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 134566630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).