2-sulfanylidene-1H-pyridine-4-carbaldehyde

C6H5NOS — CID 139910527

IUPAC2-sulfanylidene-1H-pyridine-4-carbaldehyde
SMILESO=Cc1cc[nH]c(=S)c1
InChIInChI=1S/C6H5NOS/c8-4-5-1-2-7-6(9)3-5/h1-4H,(H,7,9)
InChIKeyHVQGKCJUMDBBKJ-UHFFFAOYSA-N
MW139.18 g/mol
LogP1.56
Rot. Bonds1

About 2-sulfanylidene-1H-pyridine-4-carbaldehyde

2-sulfanylidene-1H-pyridine-4-carbaldehyde (PubChem CID 139910527) has the molecular formula C6H5NOS and a molecular weight of 139.18 g/mol. Its IUPAC name is 2-sulfanylidene-1H-pyridine-4-carbaldehyde.

Molecular Properties

Compound Name2-sulfanylidene-1H-pyridine-4-carbaldehyde
PubChem CID139910527
Molecular FormulaC6H5NOS
Molecular Weight139.18 g/mol
Exact Mass139.01
IUPAC Name2-sulfanylidene-1H-pyridine-4-carbaldehyde
SMILESO=Cc1cc[nH]c(=S)c1
InChIInChI=1S/C6H5NOS/c8-4-5-1-2-7-6(9)3-5/h1-4H,(H,7,9)
InChIKeyHVQGKCJUMDBBKJ-UHFFFAOYSA-N
XLogP1.56
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.18
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Pyridinecarboxaldehyde, 2-mercapto-
CID 817888
2-Fluoro-1,2-dihydropyridine-4-carbaldehyde
CID 90261481
1,2-Dihydropyridine-4-carbaldehyde
CID 17844518
5-chloro-2-sulfanylidene-1H-pyridine-4-carbaldehyde
CID 53980335
2-Thioxo-1,2-dihydropyridine-4-carboxamide
CID 70654724
6-sulfanylidene-1H-pyridine-3-carbaldehyde
CID 102546858
5-sulfanyl-2-sulfanylidene-1H-pyridine-3-carbaldehyde
CID 141148861
ethane;2-sulfanylidene-1H-pyridine-3-carbaldehyde
CID 143059023
1,2-dihydropyridine-4-carbothioic S-acid
CID 174898031
5-methyl-6-sulfanylidene-1H-pyridine-3-carbaldehyde
CID 102544980
4-methyl-6-sulfanylidene-1H-pyridine-3-carbaldehyde
CID 102545716
2-Aminosulfanyl-1,2-dihydropyridine-4-carbaldehyde
CID 163378946

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-1H-pyridine-4-carbaldehyde?
The IUPAC name of 2-sulfanylidene-1H-pyridine-4-carbaldehyde (CID 139910527) is 2-sulfanylidene-1H-pyridine-4-carbaldehyde.
What is the SMILES notation for 2-sulfanylidene-1H-pyridine-4-carbaldehyde?
The canonical SMILES for 2-sulfanylidene-1H-pyridine-4-carbaldehyde is O=Cc1cc[nH]c(=S)c1.
What is the InChIKey of 2-sulfanylidene-1H-pyridine-4-carbaldehyde?
The InChIKey is HVQGKCJUMDBBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NOS/c8-4-5-1-2-7-6(9)3-5/h1-4H,(H,7,9).
What are the key properties of 2-sulfanylidene-1H-pyridine-4-carbaldehyde?
2-sulfanylidene-1H-pyridine-4-carbaldehyde has a molecular weight of 139.18 g/mol, XLogP of 1.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-1H-pyridine-4-carbaldehyde is sourced from PubChem (CID 139910527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).