methyl 2-methyl-5-oxo-1,3-dithiane-4-carboxylate

C7H10O3S2 — CID 547810

IUPACmethyl 2-methyl-5-oxo-1,3-dithiane-4-carboxylate
SMILESCOC(=O)C1SC(C)SCC1=O
InChIInChI=1S/C7H10O3S2/c1-4-11-3-5(8)6(12-4)7(9)10-2/h4,6H,3H2,1-2H3
InChIKeyQAORXAAHCNWEAV-UHFFFAOYSA-N
MW206.29 g/mol
LogP0.92
Rot. Bonds1

About methyl 2-methyl-5-oxo-1,3-dithiane-4-carboxylate

methyl 2-methyl-5-oxo-1,3-dithiane-4-carboxylate (PubChem CID 547810) has the molecular formula C7H10O3S2 and a molecular weight of 206.29 g/mol. Its IUPAC name is methyl 2-methyl-5-oxo-1,3-dithiane-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-oxo-1,3-dithiane-4-carboxylate
PubChem CID547810
Molecular FormulaC7H10O3S2
Molecular Weight206.29 g/mol
Exact Mass206.01
IUPAC Namemethyl 2-methyl-5-oxo-1,3-dithiane-4-carboxylate
SMILESCOC(=O)C1SC(C)SCC1=O
InChIInChI=1S/C7H10O3S2/c1-4-11-3-5(8)6(12-4)7(9)10-2/h4,6H,3H2,1-2H3
InChIKeyQAORXAAHCNWEAV-UHFFFAOYSA-N
XLogP0.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-(2-methyl-1,3-dithian-2-yl)acetate
CID 12582316
Ethyl 5-oxo-1,3-dithiane-4-carboxylate
CID 285935
Methyl 4-(methylsulfanyl)-3-oxobutanoate
CID 14946720
Ethyl 2-tert-butyl-5-oxo-1,3-dithiane-4-carboxylate
CID 85966230
4-Carbomethoxy-1,3-dithia-5-cyclohexanone
CID 129794047
Methyl 2-(methylsulfanyl)-3-oxobutanoate
CID 13396885
Methyl 4-(ethylsulfanyl)-3-oxobutanoate
CID 14002634
Methyl 3-oxo-4-(propylsulfanyl)butanoate
CID 14002635
Methyl 4-butylsulfanyl-3-oxobutanoate
CID 14002636
Propyl 3-oxo-2,2-bis(propan-2-ylsulfanyl)butanoate
CID 20530096
Methyl 3-oxo-4-propan-2-ylsulfanylbutanoate
CID 53744236
Ethyl 3-oxo-2,2-bis(propan-2-ylsulfanyl)butanoate
CID 54138903

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-oxo-1,3-dithiane-4-carboxylate?
The IUPAC name of methyl 2-methyl-5-oxo-1,3-dithiane-4-carboxylate (CID 547810) is methyl 2-methyl-5-oxo-1,3-dithiane-4-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-oxo-1,3-dithiane-4-carboxylate?
The canonical SMILES for methyl 2-methyl-5-oxo-1,3-dithiane-4-carboxylate is COC(=O)C1SC(C)SCC1=O.
What is the InChIKey of methyl 2-methyl-5-oxo-1,3-dithiane-4-carboxylate?
The InChIKey is QAORXAAHCNWEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3S2/c1-4-11-3-5(8)6(12-4)7(9)10-2/h4,6H,3H2,1-2H3.
What are the key properties of methyl 2-methyl-5-oxo-1,3-dithiane-4-carboxylate?
methyl 2-methyl-5-oxo-1,3-dithiane-4-carboxylate has a molecular weight of 206.29 g/mol, XLogP of 0.92, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-oxo-1,3-dithiane-4-carboxylate is sourced from PubChem (CID 547810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).