diethyl 2-[(E)-4-(dimethyl-λ4-sulfanylidene)but-2-enyl]-2-methylpropanedioate

C14H24O4S — CID 134877205

IUPACdiethyl 2-[(E)-4-(dimethyl-λ4-sulfanylidene)but-2-enyl]-2-methylpropanedioate
SMILESCCOC(=O)C(C)(C/C=C/C=S(C)C)C(=O)OCC
InChIInChI=1S/C14H24O4S/c1-6-17-12(15)14(3,13(16)18-7-2)10-8-9-11-19(4)5/h8-9,11H,6-7,10H2,1-5H3/b9-8+
InChIKeyOGVVQZIANQVTRV-CMDGGOBGSA-N
MW288.41 g/mol
LogP2.40
Rot. Bonds7

About diethyl 2-[(E)-4-(dimethyl-λ4-sulfanylidene)but-2-enyl]-2-methylpropanedioate

diethyl 2-[(E)-4-(dimethyl-λ4-sulfanylidene)but-2-enyl]-2-methylpropanedioate (PubChem CID 134877205) has the molecular formula C14H24O4S and a molecular weight of 288.41 g/mol. Its IUPAC name is diethyl 2-[(E)-4-(dimethyl-λ4-sulfanylidene)but-2-enyl]-2-methylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[(E)-4-(dimethyl-λ4-sulfanylidene)but-2-enyl]-2-methylpropanedioate
PubChem CID134877205
Molecular FormulaC14H24O4S
Molecular Weight288.41 g/mol
Exact Mass288.14
IUPAC Namediethyl 2-[(E)-4-(dimethyl-λ4-sulfanylidene)but-2-enyl]-2-methylpropanedioate
SMILESCCOC(=O)C(C)(C/C=C/C=S(C)C)C(=O)OCC
InChIInChI=1S/C14H24O4S/c1-6-17-12(15)14(3,13(16)18-7-2)10-8-9-11-19(4)5/h8-9,11H,6-7,10H2,1-5H3/b9-8+
InChIKeyOGVVQZIANQVTRV-CMDGGOBGSA-N
XLogP2.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(E)-4-(dimethyl-λ4-sulfanylidene)but-2-enyl]-2-methylpropanedioate?
The IUPAC name of diethyl 2-[(E)-4-(dimethyl-λ4-sulfanylidene)but-2-enyl]-2-methylpropanedioate (CID 134877205) is diethyl 2-[(E)-4-(dimethyl-λ4-sulfanylidene)but-2-enyl]-2-methylpropanedioate.
What is the SMILES notation for diethyl 2-[(E)-4-(dimethyl-λ4-sulfanylidene)but-2-enyl]-2-methylpropanedioate?
The canonical SMILES for diethyl 2-[(E)-4-(dimethyl-λ4-sulfanylidene)but-2-enyl]-2-methylpropanedioate is CCOC(=O)C(C)(C/C=C/C=S(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-[(E)-4-(dimethyl-λ4-sulfanylidene)but-2-enyl]-2-methylpropanedioate?
The InChIKey is OGVVQZIANQVTRV-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H24O4S/c1-6-17-12(15)14(3,13(16)18-7-2)10-8-9-11-19(4)5/h8-9,11H,6-7,10H2,1-5H3/b9-8+.
What are the key properties of diethyl 2-[(E)-4-(dimethyl-λ4-sulfanylidene)but-2-enyl]-2-methylpropanedioate?
diethyl 2-[(E)-4-(dimethyl-λ4-sulfanylidene)but-2-enyl]-2-methylpropanedioate has a molecular weight of 288.41 g/mol, XLogP of 2.40, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(E)-4-(dimethyl-λ4-sulfanylidene)but-2-enyl]-2-methylpropanedioate is sourced from PubChem (CID 134877205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).