methyl 4-methyl-1,1-dioxothiane-2-carboxylate

C8H14O4S — CID 11424291

IUPACmethyl 4-methyl-1,1-dioxothiane-2-carboxylate
SMILESCOC(=O)C1CC(C)CCS1(=O)=O
InChIInChI=1S/C8H14O4S/c1-6-3-4-13(10,11)7(5-6)8(9)12-2/h6-7H,3-5H2,1-2H3
InChIKeyPFSFISNNTQCUII-UHFFFAOYSA-N
MW206.26 g/mol
LogP0.37
Rot. Bonds1

About methyl 4-methyl-1,1-dioxothiane-2-carboxylate

methyl 4-methyl-1,1-dioxothiane-2-carboxylate (PubChem CID 11424291) has the molecular formula C8H14O4S and a molecular weight of 206.26 g/mol. Its IUPAC name is methyl 4-methyl-1,1-dioxothiane-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-1,1-dioxothiane-2-carboxylate
PubChem CID11424291
Molecular FormulaC8H14O4S
Molecular Weight206.26 g/mol
Exact Mass206.06
IUPAC Namemethyl 4-methyl-1,1-dioxothiane-2-carboxylate
SMILESCOC(=O)C1CC(C)CCS1(=O)=O
InChIInChI=1S/C8H14O4S/c1-6-3-4-13(10,11)7(5-6)8(9)12-2/h6-7H,3-5H2,1-2H3
InChIKeyPFSFISNNTQCUII-UHFFFAOYSA-N
XLogP0.37
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-1,1-dioxothiane-2-carboxylate?
The IUPAC name of methyl 4-methyl-1,1-dioxothiane-2-carboxylate (CID 11424291) is methyl 4-methyl-1,1-dioxothiane-2-carboxylate.
What is the SMILES notation for methyl 4-methyl-1,1-dioxothiane-2-carboxylate?
The canonical SMILES for methyl 4-methyl-1,1-dioxothiane-2-carboxylate is COC(=O)C1CC(C)CCS1(=O)=O.
What is the InChIKey of methyl 4-methyl-1,1-dioxothiane-2-carboxylate?
The InChIKey is PFSFISNNTQCUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4S/c1-6-3-4-13(10,11)7(5-6)8(9)12-2/h6-7H,3-5H2,1-2H3.
What are the key properties of methyl 4-methyl-1,1-dioxothiane-2-carboxylate?
methyl 4-methyl-1,1-dioxothiane-2-carboxylate has a molecular weight of 206.26 g/mol, XLogP of 0.37, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-1,1-dioxothiane-2-carboxylate is sourced from PubChem (CID 11424291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).