methyl 2-sulfanylidene-3H-pyridine-5-carboxylate

C7H7NO2S — CID 57131203

IUPACmethyl 2-sulfanylidene-3H-pyridine-5-carboxylate
SMILESCOC(=O)C1=CCC(=S)N=C1
InChIInChI=1S/C7H7NO2S/c1-10-7(9)5-2-3-6(11)8-4-5/h2,4H,3H2,1H3
InChIKeyLCADGRNRBSUCSA-UHFFFAOYSA-N
MW169.20 g/mol
LogP0.89
Rot. Bonds1

About methyl 2-sulfanylidene-3H-pyridine-5-carboxylate

methyl 2-sulfanylidene-3H-pyridine-5-carboxylate (PubChem CID 57131203) has the molecular formula C7H7NO2S and a molecular weight of 169.20 g/mol. Its IUPAC name is methyl 2-sulfanylidene-3H-pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-sulfanylidene-3H-pyridine-5-carboxylate
PubChem CID57131203
Molecular FormulaC7H7NO2S
Molecular Weight169.20 g/mol
Exact Mass169.02
IUPAC Namemethyl 2-sulfanylidene-3H-pyridine-5-carboxylate
SMILESCOC(=O)C1=CCC(=S)N=C1
InChIInChI=1S/C7H7NO2S/c1-10-7(9)5-2-3-6(11)8-4-5/h2,4H,3H2,1H3
InChIKeyLCADGRNRBSUCSA-UHFFFAOYSA-N
XLogP0.89
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.20
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-sulfanylidene-3H-pyridine-5-carboxylate?
The IUPAC name of methyl 2-sulfanylidene-3H-pyridine-5-carboxylate (CID 57131203) is methyl 2-sulfanylidene-3H-pyridine-5-carboxylate.
What is the SMILES notation for methyl 2-sulfanylidene-3H-pyridine-5-carboxylate?
The canonical SMILES for methyl 2-sulfanylidene-3H-pyridine-5-carboxylate is COC(=O)C1=CCC(=S)N=C1.
What is the InChIKey of methyl 2-sulfanylidene-3H-pyridine-5-carboxylate?
The InChIKey is LCADGRNRBSUCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2S/c1-10-7(9)5-2-3-6(11)8-4-5/h2,4H,3H2,1H3.
What are the key properties of methyl 2-sulfanylidene-3H-pyridine-5-carboxylate?
methyl 2-sulfanylidene-3H-pyridine-5-carboxylate has a molecular weight of 169.20 g/mol, XLogP of 0.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-sulfanylidene-3H-pyridine-5-carboxylate is sourced from PubChem (CID 57131203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).