methyl (4E)-4-(dimethylaminomethylidene)-5-sulfanylidenepyrrolidine-2-carboxylate

C9H14N2O2S — CID 6374552

IUPACmethyl (4E)-4-(dimethylaminomethylidene)-5-sulfanylidenepyrrolidine-2-carboxylate
SMILESCOC(=O)C1C/C(=C\N(C)C)C(=S)N1
InChIInChI=1S/C9H14N2O2S/c1-11(2)5-6-4-7(9(12)13-3)10-8(6)14/h5,7H,4H2,1-3H3,(H,10,14)/b6-5+
InChIKeySEOGUMAXOKMHEU-AATRIKPKSA-N
MW214.29 g/mol
LogP0.29
Rot. Bonds2

About methyl (4E)-4-(dimethylaminomethylidene)-5-sulfanylidenepyrrolidine-2-carboxylate

methyl (4E)-4-(dimethylaminomethylidene)-5-sulfanylidenepyrrolidine-2-carboxylate (PubChem CID 6374552) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is methyl (4E)-4-(dimethylaminomethylidene)-5-sulfanylidenepyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (4E)-4-(dimethylaminomethylidene)-5-sulfanylidenepyrrolidine-2-carboxylate
PubChem CID6374552
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Namemethyl (4E)-4-(dimethylaminomethylidene)-5-sulfanylidenepyrrolidine-2-carboxylate
SMILESCOC(=O)C1C/C(=C\N(C)C)C(=S)N1
InChIInChI=1S/C9H14N2O2S/c1-11(2)5-6-4-7(9(12)13-3)10-8(6)14/h5,7H,4H2,1-3H3,(H,10,14)/b6-5+
InChIKeySEOGUMAXOKMHEU-AATRIKPKSA-N
XLogP0.29
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 methyl (4E)-4-(dimethylaminomethylidene)-5-sulfanylidenepyrrolidine-2-carboxylate?
The IUPAC name of methyl (4E)-4-(dimethylaminomethylidene)-5-sulfanylidenepyrrolidine-2-carboxylate (CID 6374552) is methyl (4E)-4-(dimethylaminomethylidene)-5-sulfanylidenepyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (4E)-4-(dimethylaminomethylidene)-5-sulfanylidenepyrrolidine-2-carboxylate?
The canonical SMILES for methyl (4E)-4-(dimethylaminomethylidene)-5-sulfanylidenepyrrolidine-2-carboxylate is COC(=O)C1C/C(=C\N(C)C)C(=S)N1.
What is the InChIKey of methyl (4E)-4-(dimethylaminomethylidene)-5-sulfanylidenepyrrolidine-2-carboxylate?
The InChIKey is SEOGUMAXOKMHEU-AATRIKPKSA-N. The full InChI is InChI=1S/C9H14N2O2S/c1-11(2)5-6-4-7(9(12)13-3)10-8(6)14/h5,7H,4H2,1-3H3,(H,10,14)/b6-5+.
What are the key properties of methyl (4E)-4-(dimethylaminomethylidene)-5-sulfanylidenepyrrolidine-2-carboxylate?
methyl (4E)-4-(dimethylaminomethylidene)-5-sulfanylidenepyrrolidine-2-carboxylate has a molecular weight of 214.29 g/mol, XLogP of 0.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4E)-4-(dimethylaminomethylidene)-5-sulfanylidenepyrrolidine-2-carboxylate is sourced from PubChem (CID 6374552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).