[2-methyl-1,3-bis(methylsulfanyl)-1,3-dioxopropan-2-yl] acetate

C8H12O4S2 — CID 101392799

IUPAC[2-methyl-1,3-bis(methylsulfanyl)-1,3-dioxopropan-2-yl] acetate
SMILESCSC(=O)C(C)(OC(C)=O)C(=O)SC
InChIInChI=1S/C8H12O4S2/c1-5(9)12-8(2,6(10)13-3)7(11)14-4/h1-4H3
InChIKeyABUBUTQAJCJEGT-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.09
Rot. Bonds3

About [2-methyl-1,3-bis(methylsulfanyl)-1,3-dioxopropan-2-yl] acetate

[2-methyl-1,3-bis(methylsulfanyl)-1,3-dioxopropan-2-yl] acetate (PubChem CID 101392799) has the molecular formula C8H12O4S2 and a molecular weight of 236.31 g/mol. Its IUPAC name is [2-methyl-1,3-bis(methylsulfanyl)-1,3-dioxopropan-2-yl] acetate.

Molecular Properties

Compound Name[2-methyl-1,3-bis(methylsulfanyl)-1,3-dioxopropan-2-yl] acetate
PubChem CID101392799
Molecular FormulaC8H12O4S2
Molecular Weight236.31 g/mol
Exact Mass236.02
IUPAC Name[2-methyl-1,3-bis(methylsulfanyl)-1,3-dioxopropan-2-yl] acetate
SMILESCSC(=O)C(C)(OC(C)=O)C(=O)SC
InChIInChI=1S/C8H12O4S2/c1-5(9)12-8(2,6(10)13-3)7(11)14-4/h1-4H3
InChIKeyABUBUTQAJCJEGT-UHFFFAOYSA-N
XLogP1.09
TPSA60.44 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 ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-1,3-bis(methylsulfanyl)-1,3-dioxopropan-2-yl] acetate?
The IUPAC name of [2-methyl-1,3-bis(methylsulfanyl)-1,3-dioxopropan-2-yl] acetate (CID 101392799) is [2-methyl-1,3-bis(methylsulfanyl)-1,3-dioxopropan-2-yl] acetate.
What is the SMILES notation for [2-methyl-1,3-bis(methylsulfanyl)-1,3-dioxopropan-2-yl] acetate?
The canonical SMILES for [2-methyl-1,3-bis(methylsulfanyl)-1,3-dioxopropan-2-yl] acetate is CSC(=O)C(C)(OC(C)=O)C(=O)SC.
What is the InChIKey of [2-methyl-1,3-bis(methylsulfanyl)-1,3-dioxopropan-2-yl] acetate?
The InChIKey is ABUBUTQAJCJEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4S2/c1-5(9)12-8(2,6(10)13-3)7(11)14-4/h1-4H3.
What are the key properties of [2-methyl-1,3-bis(methylsulfanyl)-1,3-dioxopropan-2-yl] acetate?
[2-methyl-1,3-bis(methylsulfanyl)-1,3-dioxopropan-2-yl] acetate has a molecular weight of 236.31 g/mol, XLogP of 1.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1,3-bis(methylsulfanyl)-1,3-dioxopropan-2-yl] acetate is sourced from PubChem (CID 101392799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).