4,4-diphenyl-4-pyridin-4-yl-2-sulfanylbutanal

C21H19NOS — CID 173175471

IUPAC4,4-diphenyl-4-pyridin-4-yl-2-sulfanylbutanal
SMILESO=CC(S)CC(c1ccccc1)(c1ccccc1)c1ccncc1
InChIInChI=1S/C21H19NOS/c23-16-20(24)15-21(17-7-3-1-4-8-17,18-9-5-2-6-10-18)19-11-13-22-14-12-19/h1-14,16,20,24H,15H2
InChIKeyCFEDBQRKASSQGA-UHFFFAOYSA-N
MW333.46 g/mol
LogP4.30
Rot. Bonds6

About 4,4-diphenyl-4-pyridin-4-yl-2-sulfanylbutanal

4,4-diphenyl-4-pyridin-4-yl-2-sulfanylbutanal (PubChem CID 173175471) has the molecular formula C21H19NOS and a molecular weight of 333.46 g/mol. Its IUPAC name is 4,4-diphenyl-4-pyridin-4-yl-2-sulfanylbutanal.

Molecular Properties

Compound Name4,4-diphenyl-4-pyridin-4-yl-2-sulfanylbutanal
PubChem CID173175471
Molecular FormulaC21H19NOS
Molecular Weight333.46 g/mol
Exact Mass333.12
IUPAC Name4,4-diphenyl-4-pyridin-4-yl-2-sulfanylbutanal
SMILESO=CC(S)CC(c1ccccc1)(c1ccccc1)c1ccncc1
InChIInChI=1S/C21H19NOS/c23-16-20(24)15-21(17-7-3-1-4-8-17,18-9-5-2-6-10-18)19-11-13-22-14-12-19/h1-14,16,20,24H,15H2
InChIKeyCFEDBQRKASSQGA-UHFFFAOYSA-N
XLogP4.30
TPSA29.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 54.30
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

3-(3-bromophenyl)-3-phenyl-3-pyridin-4-ylpropanal
CID 123491203
(1S)-1-phenyl-1,2-dipyridin-4-ylethanol
CID 26793169
1,2-diphenyl-1-pyridin-4-ylethanol;hydrochloride
CID 21149832
2,2,2-triphenylethylphosphanium chloride
CID 21496958
1,1-diphenyl-1-pyridin-4-ylpropan-2-one
CID 123238663
2,3-diphenyl-2,3-dipyridin-4-ylbutanedinitrile
CID 22359101
2-hydroxy-1,2-diphenyl-2-pyridin-4-ylethanone
CID 67444545
1-chloro-4,4,4-triphenylbutan-2-ol
CID 174658111
2-methyl-2-phenylbutanal;hydrochloride
CID 141064880
formic acid;4-phenylpyridine
CID 162013415
4-tert-butylpyridine;formic acid
CID 174881162
4,4,4-triphenyl-3-sulfanylbutanoic acid
CID 56983264

Frequently Asked Questions

What is the IUPAC name of 4,4-diphenyl-4-pyridin-4-yl-2-sulfanylbutanal?
The IUPAC name of 4,4-diphenyl-4-pyridin-4-yl-2-sulfanylbutanal (CID 173175471) is 4,4-diphenyl-4-pyridin-4-yl-2-sulfanylbutanal.
What is the SMILES notation for 4,4-diphenyl-4-pyridin-4-yl-2-sulfanylbutanal?
The canonical SMILES for 4,4-diphenyl-4-pyridin-4-yl-2-sulfanylbutanal is O=CC(S)CC(c1ccccc1)(c1ccccc1)c1ccncc1.
What is the InChIKey of 4,4-diphenyl-4-pyridin-4-yl-2-sulfanylbutanal?
The InChIKey is CFEDBQRKASSQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NOS/c23-16-20(24)15-21(17-7-3-1-4-8-17,18-9-5-2-6-10-18)19-11-13-22-14-12-19/h1-14,16,20,24H,15H2.
What are the key properties of 4,4-diphenyl-4-pyridin-4-yl-2-sulfanylbutanal?
4,4-diphenyl-4-pyridin-4-yl-2-sulfanylbutanal has a molecular weight of 333.46 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diphenyl-4-pyridin-4-yl-2-sulfanylbutanal is sourced from PubChem (CID 173175471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).