5-sulfanyl-2-sulfanylidene-1H-pyridine-3-carbaldehyde

C6H5NOS2 — CID 141148861

IUPAC5-sulfanyl-2-sulfanylidene-1H-pyridine-3-carbaldehyde
SMILESO=Cc1cc(S)c[nH]c1=S
InChIInChI=1S/C6H5NOS2/c8-3-4-1-5(9)2-7-6(4)10/h1-3,9H,(H,7,10)
InChIKeyAZMAKUJYOGXAAI-UHFFFAOYSA-N
MW171.25 g/mol
LogP1.85
Rot. Bonds1

About 5-sulfanyl-2-sulfanylidene-1H-pyridine-3-carbaldehyde

5-sulfanyl-2-sulfanylidene-1H-pyridine-3-carbaldehyde (PubChem CID 141148861) has the molecular formula C6H5NOS2 and a molecular weight of 171.25 g/mol. Its IUPAC name is 5-sulfanyl-2-sulfanylidene-1H-pyridine-3-carbaldehyde.

Molecular Properties

Compound Name5-sulfanyl-2-sulfanylidene-1H-pyridine-3-carbaldehyde
PubChem CID141148861
Molecular FormulaC6H5NOS2
Molecular Weight171.25 g/mol
Exact Mass170.98
IUPAC Name5-sulfanyl-2-sulfanylidene-1H-pyridine-3-carbaldehyde
SMILESO=Cc1cc(S)c[nH]c1=S
InChIInChI=1S/C6H5NOS2/c8-3-4-1-5(9)2-7-6(4)10/h1-3,9H,(H,7,10)
InChIKeyAZMAKUJYOGXAAI-UHFFFAOYSA-N
XLogP1.85
TPSA32.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.25
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Pyridinecarboxaldehyde, 2-mercapto-
CID 817888
methanethiol;2-sulfanylidene-1H-pyridine-3-carbothioic S-acid
CID 87477516
2-sulfanylidene-1H-pyridine-3-carbothioic S-acid
CID 87477517
2-sulfanylidene-1H-pyridine-4-carbaldehyde
CID 139910527
S-sulfanyl 2-sulfanylidene-1H-pyridine-3-carbothioate
CID 140681975
ethane;2-sulfanylidene-1H-pyridine-3-carbaldehyde
CID 143059023
2-Sulfanyl-1,2-dihydropyridine-3-carbaldehyde
CID 175176871
4-methyl-2-sulfanylidene-1H-pyridine-3-carbaldehyde
CID 172361148

Frequently Asked Questions

What is the IUPAC name of 5-sulfanyl-2-sulfanylidene-1H-pyridine-3-carbaldehyde?
The IUPAC name of 5-sulfanyl-2-sulfanylidene-1H-pyridine-3-carbaldehyde (CID 141148861) is 5-sulfanyl-2-sulfanylidene-1H-pyridine-3-carbaldehyde.
What is the SMILES notation for 5-sulfanyl-2-sulfanylidene-1H-pyridine-3-carbaldehyde?
The canonical SMILES for 5-sulfanyl-2-sulfanylidene-1H-pyridine-3-carbaldehyde is O=Cc1cc(S)c[nH]c1=S.
What is the InChIKey of 5-sulfanyl-2-sulfanylidene-1H-pyridine-3-carbaldehyde?
The InChIKey is AZMAKUJYOGXAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NOS2/c8-3-4-1-5(9)2-7-6(4)10/h1-3,9H,(H,7,10).
What are the key properties of 5-sulfanyl-2-sulfanylidene-1H-pyridine-3-carbaldehyde?
5-sulfanyl-2-sulfanylidene-1H-pyridine-3-carbaldehyde has a molecular weight of 171.25 g/mol, XLogP of 1.85, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-sulfanyl-2-sulfanylidene-1H-pyridine-3-carbaldehyde is sourced from PubChem (CID 141148861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).