methyl 4-ethenyl-1,1-dioxothiane-4-carboxylate

C9H14O4S — CID 118175842

IUPACmethyl 4-ethenyl-1,1-dioxothiane-4-carboxylate
SMILESC=CC1(C(=O)OC)CCS(=O)(=O)CC1
InChIInChI=1S/C9H14O4S/c1-3-9(8(10)13-2)4-6-14(11,12)7-5-9/h3H,1,4-7H2,2H3
InChIKeyBNXYSPNMXNGYIM-UHFFFAOYSA-N
MW218.27 g/mol
LogP0.54
Rot. Bonds2

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

methyl 4-ethenyl-1,1-dioxothiane-4-carboxylate (PubChem CID 118175842) has the molecular formula C9H14O4S and a molecular weight of 218.27 g/mol. Its IUPAC name is methyl 4-ethenyl-1,1-dioxothiane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-ethenyl-1,1-dioxothiane-4-carboxylate
PubChem CID118175842
Molecular FormulaC9H14O4S
Molecular Weight218.27 g/mol
Exact Mass218.06
IUPAC Namemethyl 4-ethenyl-1,1-dioxothiane-4-carboxylate
SMILESC=CC1(C(=O)OC)CCS(=O)(=O)CC1
InChIInChI=1S/C9H14O4S/c1-3-9(8(10)13-2)4-6-14(11,12)7-5-9/h3H,1,4-7H2,2H3
InChIKeyBNXYSPNMXNGYIM-UHFFFAOYSA-N
XLogP0.54
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.27
LogP ≤ 50.54
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 4-ethenyl-1,1-dioxothiane-4-carboxylate?
The IUPAC name of methyl 4-ethenyl-1,1-dioxothiane-4-carboxylate (CID 118175842) is methyl 4-ethenyl-1,1-dioxothiane-4-carboxylate.
What is the SMILES notation for methyl 4-ethenyl-1,1-dioxothiane-4-carboxylate?
The canonical SMILES for methyl 4-ethenyl-1,1-dioxothiane-4-carboxylate is C=CC1(C(=O)OC)CCS(=O)(=O)CC1.
What is the InChIKey of methyl 4-ethenyl-1,1-dioxothiane-4-carboxylate?
The InChIKey is BNXYSPNMXNGYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4S/c1-3-9(8(10)13-2)4-6-14(11,12)7-5-9/h3H,1,4-7H2,2H3.
What are the key properties of methyl 4-ethenyl-1,1-dioxothiane-4-carboxylate?
methyl 4-ethenyl-1,1-dioxothiane-4-carboxylate has a molecular weight of 218.27 g/mol, XLogP of 0.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethenyl-1,1-dioxothiane-4-carboxylate is sourced from PubChem (CID 118175842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).