methyl (4E)-4-(pyridin-2-ylhydrazinylidene)thiolane-3-carboxylate

C11H13N3O2S — CID 46928340

IUPACmethyl (4E)-4-(pyridin-2-ylhydrazinylidene)thiolane-3-carboxylate
SMILESCOC(=O)C1CSC/C1=N/Nc1ccccn1
InChIInChI=1S/C11H13N3O2S/c1-16-11(15)8-6-17-7-9(8)13-14-10-4-2-3-5-12-10/h2-5,8H,6-7H2,1H3,(H,12,14)/b13-9-
InChIKeyGWPDCBQHTMOMLX-LCYFTJDESA-N
MW251.31 g/mol
LogP1.39
Rot. Bonds3

About methyl (4E)-4-(pyridin-2-ylhydrazinylidene)thiolane-3-carboxylate

methyl (4E)-4-(pyridin-2-ylhydrazinylidene)thiolane-3-carboxylate (PubChem CID 46928340) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is methyl (4E)-4-(pyridin-2-ylhydrazinylidene)thiolane-3-carboxylate.

Molecular Properties

Compound Namemethyl (4E)-4-(pyridin-2-ylhydrazinylidene)thiolane-3-carboxylate
PubChem CID46928340
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Namemethyl (4E)-4-(pyridin-2-ylhydrazinylidene)thiolane-3-carboxylate
SMILESCOC(=O)C1CSC/C1=N/Nc1ccccn1
InChIInChI=1S/C11H13N3O2S/c1-16-11(15)8-6-17-7-9(8)13-14-10-4-2-3-5-12-10/h2-5,8H,6-7H2,1H3,(H,12,14)/b13-9-
InChIKeyGWPDCBQHTMOMLX-LCYFTJDESA-N
XLogP1.39
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (4E)-4-(pyridin-2-ylhydrazinylidene)thiolane-3-carboxylate?
The IUPAC name of methyl (4E)-4-(pyridin-2-ylhydrazinylidene)thiolane-3-carboxylate (CID 46928340) is methyl (4E)-4-(pyridin-2-ylhydrazinylidene)thiolane-3-carboxylate.
What is the SMILES notation for methyl (4E)-4-(pyridin-2-ylhydrazinylidene)thiolane-3-carboxylate?
The canonical SMILES for methyl (4E)-4-(pyridin-2-ylhydrazinylidene)thiolane-3-carboxylate is COC(=O)C1CSC/C1=N/Nc1ccccn1.
What is the InChIKey of methyl (4E)-4-(pyridin-2-ylhydrazinylidene)thiolane-3-carboxylate?
The InChIKey is GWPDCBQHTMOMLX-LCYFTJDESA-N. The full InChI is InChI=1S/C11H13N3O2S/c1-16-11(15)8-6-17-7-9(8)13-14-10-4-2-3-5-12-10/h2-5,8H,6-7H2,1H3,(H,12,14)/b13-9-.
What are the key properties of methyl (4E)-4-(pyridin-2-ylhydrazinylidene)thiolane-3-carboxylate?
methyl (4E)-4-(pyridin-2-ylhydrazinylidene)thiolane-3-carboxylate has a molecular weight of 251.31 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4E)-4-(pyridin-2-ylhydrazinylidene)thiolane-3-carboxylate is sourced from PubChem (CID 46928340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).