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

C8H12O4S2 — CID 140960690

IUPAC3-[1,1-bis(methylsulfanyl)ethyl]-1,4-dioxane-2,5-dione
SMILESCSC(C)(SC)C1OC(=O)COC1=O
InChIInChI=1S/C8H12O4S2/c1-8(13-2,14-3)6-7(10)11-4-5(9)12-6/h6H,4H2,1-3H3
InChIKeyTZPMYILUXPLNTR-UHFFFAOYSA-N
MW236.31 g/mol
LogP0.90
Rot. Bonds3

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

3-[1,1-bis(methylsulfanyl)ethyl]-1,4-dioxane-2,5-dione (PubChem CID 140960690) has the molecular formula C8H12O4S2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 3-[1,1-bis(methylsulfanyl)ethyl]-1,4-dioxane-2,5-dione.

Molecular Properties

Compound Name3-[1,1-bis(methylsulfanyl)ethyl]-1,4-dioxane-2,5-dione
PubChem CID140960690
Molecular FormulaC8H12O4S2
Molecular Weight236.31 g/mol
Exact Mass236.02
IUPAC Name3-[1,1-bis(methylsulfanyl)ethyl]-1,4-dioxane-2,5-dione
SMILESCSC(C)(SC)C1OC(=O)COC1=O
InChIInChI=1S/C8H12O4S2/c1-8(13-2,14-3)6-7(10)11-4-5(9)12-6/h6H,4H2,1-3H3
InChIKeyTZPMYILUXPLNTR-UHFFFAOYSA-N
XLogP0.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1,1-bis(methylsulfanyl)ethyl]-1,4-dioxane-2,5-dione?
The IUPAC name of 3-[1,1-bis(methylsulfanyl)ethyl]-1,4-dioxane-2,5-dione (CID 140960690) is 3-[1,1-bis(methylsulfanyl)ethyl]-1,4-dioxane-2,5-dione.
What is the SMILES notation for 3-[1,1-bis(methylsulfanyl)ethyl]-1,4-dioxane-2,5-dione?
The canonical SMILES for 3-[1,1-bis(methylsulfanyl)ethyl]-1,4-dioxane-2,5-dione is CSC(C)(SC)C1OC(=O)COC1=O.
What is the InChIKey of 3-[1,1-bis(methylsulfanyl)ethyl]-1,4-dioxane-2,5-dione?
The InChIKey is TZPMYILUXPLNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4S2/c1-8(13-2,14-3)6-7(10)11-4-5(9)12-6/h6H,4H2,1-3H3.
What are the key properties of 3-[1,1-bis(methylsulfanyl)ethyl]-1,4-dioxane-2,5-dione?
3-[1,1-bis(methylsulfanyl)ethyl]-1,4-dioxane-2,5-dione has a molecular weight of 236.31 g/mol, XLogP of 0.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,1-bis(methylsulfanyl)ethyl]-1,4-dioxane-2,5-dione is sourced from PubChem (CID 140960690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).