dimethyl 5-ethenyl-2-prop-2-enyliminothiolane-3,3-dicarboxylate

C13H17NO4S — CID 102460349

IUPACdimethyl 5-ethenyl-2-prop-2-enyliminothiolane-3,3-dicarboxylate
SMILESC=CC/N=C1\SC(C=C)CC1(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H17NO4S/c1-5-7-14-10-13(11(15)17-3,12(16)18-4)8-9(6-2)19-10/h5-6,9H,1-2,7-8H2,3-4H3/b14-10-
InChIKeyOCRJFNAEHUBRIM-UVTDQMKNSA-N
MW283.35 g/mol
LogP1.59
Rot. Bonds5

About dimethyl 5-ethenyl-2-prop-2-enyliminothiolane-3,3-dicarboxylate

dimethyl 5-ethenyl-2-prop-2-enyliminothiolane-3,3-dicarboxylate (PubChem CID 102460349) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is dimethyl 5-ethenyl-2-prop-2-enyliminothiolane-3,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-ethenyl-2-prop-2-enyliminothiolane-3,3-dicarboxylate
PubChem CID102460349
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Namedimethyl 5-ethenyl-2-prop-2-enyliminothiolane-3,3-dicarboxylate
SMILESC=CC/N=C1\SC(C=C)CC1(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H17NO4S/c1-5-7-14-10-13(11(15)17-3,12(16)18-4)8-9(6-2)19-10/h5-6,9H,1-2,7-8H2,3-4H3/b14-10-
InChIKeyOCRJFNAEHUBRIM-UVTDQMKNSA-N
XLogP1.59
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-ethenyl-2-prop-2-enyliminothiolane-3,3-dicarboxylate?
The IUPAC name of dimethyl 5-ethenyl-2-prop-2-enyliminothiolane-3,3-dicarboxylate (CID 102460349) is dimethyl 5-ethenyl-2-prop-2-enyliminothiolane-3,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-ethenyl-2-prop-2-enyliminothiolane-3,3-dicarboxylate?
The canonical SMILES for dimethyl 5-ethenyl-2-prop-2-enyliminothiolane-3,3-dicarboxylate is C=CC/N=C1\SC(C=C)CC1(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 5-ethenyl-2-prop-2-enyliminothiolane-3,3-dicarboxylate?
The InChIKey is OCRJFNAEHUBRIM-UVTDQMKNSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-5-7-14-10-13(11(15)17-3,12(16)18-4)8-9(6-2)19-10/h5-6,9H,1-2,7-8H2,3-4H3/b14-10-.
What are the key properties of dimethyl 5-ethenyl-2-prop-2-enyliminothiolane-3,3-dicarboxylate?
dimethyl 5-ethenyl-2-prop-2-enyliminothiolane-3,3-dicarboxylate has a molecular weight of 283.35 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-ethenyl-2-prop-2-enyliminothiolane-3,3-dicarboxylate is sourced from PubChem (CID 102460349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).