methyl (2S,3R)-3-ethenyl-1,1-dioxothiolane-2-carboxylate

C8H12O4S — CID 135064367

IUPACmethyl (2S,3R)-3-ethenyl-1,1-dioxothiolane-2-carboxylate
SMILESC=C[C@H]1CCS(=O)(=O)[C@@H]1C(=O)OC
InChIInChI=1S/C8H12O4S/c1-3-6-4-5-13(10,11)7(6)8(9)12-2/h3,6-7H,1,4-5H2,2H3/t6-,7-/m0/s1
InChIKeyFZVIYLBGXCCBGY-BQBZGAKWSA-N
MW204.25 g/mol
LogP0.15
Rot. Bonds2

About methyl (2S,3R)-3-ethenyl-1,1-dioxothiolane-2-carboxylate

methyl (2S,3R)-3-ethenyl-1,1-dioxothiolane-2-carboxylate (PubChem CID 135064367) has the molecular formula C8H12O4S and a molecular weight of 204.25 g/mol. Its IUPAC name is methyl (2S,3R)-3-ethenyl-1,1-dioxothiolane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-ethenyl-1,1-dioxothiolane-2-carboxylate
PubChem CID135064367
Molecular FormulaC8H12O4S
Molecular Weight204.25 g/mol
Exact Mass204.05
IUPAC Namemethyl (2S,3R)-3-ethenyl-1,1-dioxothiolane-2-carboxylate
SMILESC=C[C@H]1CCS(=O)(=O)[C@@H]1C(=O)OC
InChIInChI=1S/C8H12O4S/c1-3-6-4-5-13(10,11)7(6)8(9)12-2/h3,6-7H,1,4-5H2,2H3/t6-,7-/m0/s1
InChIKeyFZVIYLBGXCCBGY-BQBZGAKWSA-N
XLogP0.15
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-ethenyl-1,1-dioxothiolane-2-carboxylate?
The IUPAC name of methyl (2S,3R)-3-ethenyl-1,1-dioxothiolane-2-carboxylate (CID 135064367) is methyl (2S,3R)-3-ethenyl-1,1-dioxothiolane-2-carboxylate.
What is the SMILES notation for methyl (2S,3R)-3-ethenyl-1,1-dioxothiolane-2-carboxylate?
The canonical SMILES for methyl (2S,3R)-3-ethenyl-1,1-dioxothiolane-2-carboxylate is C=C[C@H]1CCS(=O)(=O)[C@@H]1C(=O)OC.
What is the InChIKey of methyl (2S,3R)-3-ethenyl-1,1-dioxothiolane-2-carboxylate?
The InChIKey is FZVIYLBGXCCBGY-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H12O4S/c1-3-6-4-5-13(10,11)7(6)8(9)12-2/h3,6-7H,1,4-5H2,2H3/t6-,7-/m0/s1.
What are the key properties of methyl (2S,3R)-3-ethenyl-1,1-dioxothiolane-2-carboxylate?
methyl (2S,3R)-3-ethenyl-1,1-dioxothiolane-2-carboxylate has a molecular weight of 204.25 g/mol, XLogP of 0.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-ethenyl-1,1-dioxothiolane-2-carboxylate is sourced from PubChem (CID 135064367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).