2-benzylsulfanylpyridine-3-carbaldehyde

C13H11NOS — CID 4531915

IUPAC2-benzylsulfanylpyridine-3-carbaldehyde
SMILESO=Cc1cccnc1SCc1ccccc1
InChIInChI=1S/C13H11NOS/c15-9-12-7-4-8-14-13(12)16-10-11-5-2-1-3-6-11/h1-9H,10H2
InChIKeyUMBWHNVNGRJLHG-UHFFFAOYSA-N
MW229.30 g/mol
LogP3.19
Rot. Bonds4

About 2-benzylsulfanylpyridine-3-carbaldehyde

2-benzylsulfanylpyridine-3-carbaldehyde (PubChem CID 4531915) has the molecular formula C13H11NOS and a molecular weight of 229.30 g/mol. Its IUPAC name is 2-benzylsulfanylpyridine-3-carbaldehyde.

Molecular Properties

Compound Name2-benzylsulfanylpyridine-3-carbaldehyde
PubChem CID4531915
Molecular FormulaC13H11NOS
Molecular Weight229.30 g/mol
Exact Mass229.06
IUPAC Name2-benzylsulfanylpyridine-3-carbaldehyde
SMILESO=Cc1cccnc1SCc1ccccc1
InChIInChI=1S/C13H11NOS/c15-9-12-7-4-8-14-13(12)16-10-11-5-2-1-3-6-11/h1-9H,10H2
InChIKeyUMBWHNVNGRJLHG-UHFFFAOYSA-N
XLogP3.19
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-benzylsulfanyl-3-chloropyridine;formic acid
CID 174946739
2-aminosulfanylpyridine-3-carbaldehyde
CID 155744539
2-benzylsulfanyl-3-(tetrazol-1-yl)pyridine
CID 117058714
(3-formyl-2-pyridinyl) thiocyanate
CID 22633088
2-benzylsulfanyl-N-tert-butyl-N-methylpyridine-3-sulfonamide
CID 14371973
2-benzylsulfanyl-3-methoxybenzaldehyde
CID 19384357
3-benzylsulfanyl-2-methoxybenzaldehyde
CID 177043048
2-benzylsulfanyl-4-bromobenzaldehyde
CID 63802850
2-benzylsulfanyl-6-formylpyridine-3-carbonitrile
CID 88972866
1-benzylsulfanyl-5-bromoisoquinoline
CID 168877814
2-[2-(aminomethyl)-3,4-dichlorophenyl]sulfanylpyridine-3-carbaldehyde
CID 129079194
6-benzylsulfanyl-5-methyl-1,2,4-triazine
CID 13433503

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanylpyridine-3-carbaldehyde?
The IUPAC name of 2-benzylsulfanylpyridine-3-carbaldehyde (CID 4531915) is 2-benzylsulfanylpyridine-3-carbaldehyde.
What is the SMILES notation for 2-benzylsulfanylpyridine-3-carbaldehyde?
The canonical SMILES for 2-benzylsulfanylpyridine-3-carbaldehyde is O=Cc1cccnc1SCc1ccccc1.
What is the InChIKey of 2-benzylsulfanylpyridine-3-carbaldehyde?
The InChIKey is UMBWHNVNGRJLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NOS/c15-9-12-7-4-8-14-13(12)16-10-11-5-2-1-3-6-11/h1-9H,10H2.
What are the key properties of 2-benzylsulfanylpyridine-3-carbaldehyde?
2-benzylsulfanylpyridine-3-carbaldehyde has a molecular weight of 229.30 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanylpyridine-3-carbaldehyde is sourced from PubChem (CID 4531915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).