methyl 1-hydroxy-2-sulfanylidenepyridine-4-carboxylate

C7H7NO3S — CID 154126498

IUPACmethyl 1-hydroxy-2-sulfanylidenepyridine-4-carboxylate
SMILESCOC(=O)c1ccn(O)c(=S)c1
InChIInChI=1S/C7H7NO3S/c1-11-7(9)5-2-3-8(10)6(12)4-5/h2-4,10H,1H3
InChIKeyBWGIOVDZKZMJMV-UHFFFAOYSA-N
MW185.20 g/mol
LogP1.24
Rot. Bonds1

About methyl 1-hydroxy-2-sulfanylidenepyridine-4-carboxylate

methyl 1-hydroxy-2-sulfanylidenepyridine-4-carboxylate (PubChem CID 154126498) has the molecular formula C7H7NO3S and a molecular weight of 185.20 g/mol. Its IUPAC name is methyl 1-hydroxy-2-sulfanylidenepyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-hydroxy-2-sulfanylidenepyridine-4-carboxylate
PubChem CID154126498
Molecular FormulaC7H7NO3S
Molecular Weight185.20 g/mol
Exact Mass185.01
IUPAC Namemethyl 1-hydroxy-2-sulfanylidenepyridine-4-carboxylate
SMILESCOC(=O)c1ccn(O)c(=S)c1
InChIInChI=1S/C7H7NO3S/c1-11-7(9)5-2-3-8(10)6(12)4-5/h2-4,10H,1H3
InChIKeyBWGIOVDZKZMJMV-UHFFFAOYSA-N
XLogP1.24
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.20
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid
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Frequently Asked Questions

What is the IUPAC name of methyl 1-hydroxy-2-sulfanylidenepyridine-4-carboxylate?
The IUPAC name of methyl 1-hydroxy-2-sulfanylidenepyridine-4-carboxylate (CID 154126498) is methyl 1-hydroxy-2-sulfanylidenepyridine-4-carboxylate.
What is the SMILES notation for methyl 1-hydroxy-2-sulfanylidenepyridine-4-carboxylate?
The canonical SMILES for methyl 1-hydroxy-2-sulfanylidenepyridine-4-carboxylate is COC(=O)c1ccn(O)c(=S)c1.
What is the InChIKey of methyl 1-hydroxy-2-sulfanylidenepyridine-4-carboxylate?
The InChIKey is BWGIOVDZKZMJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO3S/c1-11-7(9)5-2-3-8(10)6(12)4-5/h2-4,10H,1H3.
What are the key properties of methyl 1-hydroxy-2-sulfanylidenepyridine-4-carboxylate?
methyl 1-hydroxy-2-sulfanylidenepyridine-4-carboxylate has a molecular weight of 185.20 g/mol, XLogP of 1.24, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-hydroxy-2-sulfanylidenepyridine-4-carboxylate is sourced from PubChem (CID 154126498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).