sulfanyl 2-sulfanylidene-1H-pyridine-3-carboxylate

C6H5NO2S2 — CID 142763451

IUPACsulfanyl 2-sulfanylidene-1H-pyridine-3-carboxylate
SMILESO=C(OS)c1ccc[nH]c1=S
InChIInChI=1S/C6H5NO2S2/c8-6(9-11)4-2-1-3-7-5(4)10/h1-3,11H,(H,7,10)
InChIKeyKXHVFDADAWMPRE-UHFFFAOYSA-N
MW187.25 g/mol
LogP1.75
Rot. Bonds1

About sulfanyl 2-sulfanylidene-1H-pyridine-3-carboxylate

sulfanyl 2-sulfanylidene-1H-pyridine-3-carboxylate (PubChem CID 142763451) has the molecular formula C6H5NO2S2 and a molecular weight of 187.25 g/mol. Its IUPAC name is sulfanyl 2-sulfanylidene-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namesulfanyl 2-sulfanylidene-1H-pyridine-3-carboxylate
PubChem CID142763451
Molecular FormulaC6H5NO2S2
Molecular Weight187.25 g/mol
Exact Mass186.98
IUPAC Namesulfanyl 2-sulfanylidene-1H-pyridine-3-carboxylate
SMILESO=C(OS)c1ccc[nH]c1=S
InChIInChI=1S/C6H5NO2S2/c8-6(9-11)4-2-1-3-7-5(4)10/h1-3,11H,(H,7,10)
InChIKeyKXHVFDADAWMPRE-UHFFFAOYSA-N
XLogP1.75
TPSA42.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.25
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze sulfanyl 2-sulfanylidene-1H-pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sulfanyl 2-sulfanylidene-1H-pyridine-3-carboxylate?
The IUPAC name of sulfanyl 2-sulfanylidene-1H-pyridine-3-carboxylate (CID 142763451) is sulfanyl 2-sulfanylidene-1H-pyridine-3-carboxylate.
What is the SMILES notation for sulfanyl 2-sulfanylidene-1H-pyridine-3-carboxylate?
The canonical SMILES for sulfanyl 2-sulfanylidene-1H-pyridine-3-carboxylate is O=C(OS)c1ccc[nH]c1=S.
What is the InChIKey of sulfanyl 2-sulfanylidene-1H-pyridine-3-carboxylate?
The InChIKey is KXHVFDADAWMPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO2S2/c8-6(9-11)4-2-1-3-7-5(4)10/h1-3,11H,(H,7,10).
What are the key properties of sulfanyl 2-sulfanylidene-1H-pyridine-3-carboxylate?
sulfanyl 2-sulfanylidene-1H-pyridine-3-carboxylate has a molecular weight of 187.25 g/mol, XLogP of 1.75, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sulfanyl 2-sulfanylidene-1H-pyridine-3-carboxylate is sourced from PubChem (CID 142763451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).