2-pyridin-4-yl-2-[4-(sulfanylmethyl)phenyl]acetaldehyde

C14H13NOS — CID 140984259

IUPAC2-pyridin-4-yl-2-[4-(sulfanylmethyl)phenyl]acetaldehyde
SMILESO=CC(c1ccncc1)c1ccc(CS)cc1
InChIInChI=1S/C14H13NOS/c16-9-14(13-5-7-15-8-6-13)12-3-1-11(10-17)2-4-12/h1-9,14,17H,10H2
InChIKeyHSAOZMWLICFSMI-UHFFFAOYSA-N
MW243.33 g/mol
LogP2.84
Rot. Bonds4

About 2-pyridin-4-yl-2-[4-(sulfanylmethyl)phenyl]acetaldehyde

2-pyridin-4-yl-2-[4-(sulfanylmethyl)phenyl]acetaldehyde (PubChem CID 140984259) has the molecular formula C14H13NOS and a molecular weight of 243.33 g/mol. Its IUPAC name is 2-pyridin-4-yl-2-[4-(sulfanylmethyl)phenyl]acetaldehyde.

Molecular Properties

Compound Name2-pyridin-4-yl-2-[4-(sulfanylmethyl)phenyl]acetaldehyde
PubChem CID140984259
Molecular FormulaC14H13NOS
Molecular Weight243.33 g/mol
Exact Mass243.07
IUPAC Name2-pyridin-4-yl-2-[4-(sulfanylmethyl)phenyl]acetaldehyde
SMILESO=CC(c1ccncc1)c1ccc(CS)cc1
InChIInChI=1S/C14H13NOS/c16-9-14(13-5-7-15-8-6-13)12-3-1-11(10-17)2-4-12/h1-9,14,17H,10H2
InChIKeyHSAOZMWLICFSMI-UHFFFAOYSA-N
XLogP2.84
TPSA29.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-2-pyridin-4-ylacetaldehyde;hydrobromide
CID 53406533
2,2-bis(4-methylphenyl)acetaldehyde
CID 10867935
3-pyridin-4-ylpentanedial
CID 21411773
2-pyridin-4-ylacetaldehyde
CID 18688704
(2S)-2-amino-3-pyridin-4-ylpropanal
CID 22827621
2-oxo-3-pyridin-4-yl-3-sulfanylpropanal
CID 174251235
2-pyridin-4-yl-2-sulfanylacetic acid
CID 19758802
2-pyridin-4-ylpropane-1-thiol
CID 146504798
4-[1-(4-chlorophenyl)prop-2-enyl]pyridine;3-(4-chlorophenyl)-3-pyridin-4-ylpropanal
CID 158057101
4-[chloro-(4-ethylphenyl)methyl]pyridine
CID 114996829
1-(4-propan-2-ylphenyl)-N-(pyridin-4-ylmethyl)methanamine
CID 4723379
4-(1,3,4-tripyridin-4-ylbutan-2-yl)pyridine
CID 12946959

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-4-yl-2-[4-(sulfanylmethyl)phenyl]acetaldehyde?
The IUPAC name of 2-pyridin-4-yl-2-[4-(sulfanylmethyl)phenyl]acetaldehyde (CID 140984259) is 2-pyridin-4-yl-2-[4-(sulfanylmethyl)phenyl]acetaldehyde.
What is the SMILES notation for 2-pyridin-4-yl-2-[4-(sulfanylmethyl)phenyl]acetaldehyde?
The canonical SMILES for 2-pyridin-4-yl-2-[4-(sulfanylmethyl)phenyl]acetaldehyde is O=CC(c1ccncc1)c1ccc(CS)cc1.
What is the InChIKey of 2-pyridin-4-yl-2-[4-(sulfanylmethyl)phenyl]acetaldehyde?
The InChIKey is HSAOZMWLICFSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NOS/c16-9-14(13-5-7-15-8-6-13)12-3-1-11(10-17)2-4-12/h1-9,14,17H,10H2.
What are the key properties of 2-pyridin-4-yl-2-[4-(sulfanylmethyl)phenyl]acetaldehyde?
2-pyridin-4-yl-2-[4-(sulfanylmethyl)phenyl]acetaldehyde has a molecular weight of 243.33 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-4-yl-2-[4-(sulfanylmethyl)phenyl]acetaldehyde is sourced from PubChem (CID 140984259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).