methyl 2-ethyl-1,1-dioxothiolane-3-carboxylate

C8H14O4S — CID 58293922

IUPACmethyl 2-ethyl-1,1-dioxothiolane-3-carboxylate
SMILESCCC1C(C(=O)OC)CCS1(=O)=O
InChIInChI=1S/C8H14O4S/c1-3-7-6(8(9)12-2)4-5-13(7,10)11/h6-7H,3-5H2,1-2H3
InChIKeyLCTPPVUCTNYBCU-UHFFFAOYSA-N
MW206.26 g/mol
LogP0.37
Rot. Bonds2

About methyl 2-ethyl-1,1-dioxothiolane-3-carboxylate

methyl 2-ethyl-1,1-dioxothiolane-3-carboxylate (PubChem CID 58293922) has the molecular formula C8H14O4S and a molecular weight of 206.26 g/mol. Its IUPAC name is methyl 2-ethyl-1,1-dioxothiolane-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-ethyl-1,1-dioxothiolane-3-carboxylate
PubChem CID58293922
Molecular FormulaC8H14O4S
Molecular Weight206.26 g/mol
Exact Mass206.06
IUPAC Namemethyl 2-ethyl-1,1-dioxothiolane-3-carboxylate
SMILESCCC1C(C(=O)OC)CCS1(=O)=O
InChIInChI=1S/C8H14O4S/c1-3-7-6(8(9)12-2)4-5-13(7,10)11/h6-7H,3-5H2,1-2H3
InChIKeyLCTPPVUCTNYBCU-UHFFFAOYSA-N
XLogP0.37
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
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 2-ethyl-1,1-dioxothiolane-3-carboxylate?
The IUPAC name of methyl 2-ethyl-1,1-dioxothiolane-3-carboxylate (CID 58293922) is methyl 2-ethyl-1,1-dioxothiolane-3-carboxylate.
What is the SMILES notation for methyl 2-ethyl-1,1-dioxothiolane-3-carboxylate?
The canonical SMILES for methyl 2-ethyl-1,1-dioxothiolane-3-carboxylate is CCC1C(C(=O)OC)CCS1(=O)=O.
What is the InChIKey of methyl 2-ethyl-1,1-dioxothiolane-3-carboxylate?
The InChIKey is LCTPPVUCTNYBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4S/c1-3-7-6(8(9)12-2)4-5-13(7,10)11/h6-7H,3-5H2,1-2H3.
What are the key properties of methyl 2-ethyl-1,1-dioxothiolane-3-carboxylate?
methyl 2-ethyl-1,1-dioxothiolane-3-carboxylate has a molecular weight of 206.26 g/mol, XLogP of 0.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-1,1-dioxothiolane-3-carboxylate is sourced from PubChem (CID 58293922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).