2-phenyl-3-sulfinylpropanal

C9H8O2S — CID 174522327

IUPAC2-phenyl-3-sulfinylpropanal
SMILESO=CC(C=S=O)c1ccccc1
InChIInChI=1S/C9H8O2S/c10-6-9(7-12-11)8-4-2-1-3-5-8/h1-7,9H
InChIKeyKPTUJLRIAIMCAT-UHFFFAOYSA-N
MW180.23 g/mol
LogP0.98
Rot. Bonds3

About 2-phenyl-3-sulfinylpropanal

2-phenyl-3-sulfinylpropanal (PubChem CID 174522327) has the molecular formula C9H8O2S and a molecular weight of 180.23 g/mol. Its IUPAC name is 2-phenyl-3-sulfinylpropanal.

Molecular Properties

Compound Name2-phenyl-3-sulfinylpropanal
PubChem CID174522327
Molecular FormulaC9H8O2S
Molecular Weight180.23 g/mol
Exact Mass180.02
IUPAC Name2-phenyl-3-sulfinylpropanal
SMILESO=CC(C=S=O)c1ccccc1
InChIInChI=1S/C9H8O2S/c10-6-9(7-12-11)8-4-2-1-3-5-8/h1-7,9H
InChIKeyKPTUJLRIAIMCAT-UHFFFAOYSA-N
XLogP0.98
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.23
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-phenyl-3-sulfinylpropanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-2-phenylpent-3-enal
CID 19361032
2-(ethenylamino)-2-phenylacetaldehyde
CID 143356173
CID 142097895
CID 142097895
(2S)-2-hydroxy-2-phenylacetaldehyde
CID 12536674
(2R)-2-chloro-2-phenylacetaldehyde
CID 92982743
penta-1,4-dien-3-ylbenzene
CID 15879286
2-methyl-3-phenylbutanal
CID 3024886
(E,2S,3R)-2,3-diphenylhex-4-enal
CID 101207780
[(2E,5E)-hepta-2,5-dien-4-yl]benzene
CID 102268055
2-(tert-butylamino)-2-phenylacetaldehyde
CID 178029688
3-(dimethylamino)-2-phenylpropanal
CID 174693852
2-phenylpent-4-ynal
CID 14713497

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3-sulfinylpropanal?
The IUPAC name of 2-phenyl-3-sulfinylpropanal (CID 174522327) is 2-phenyl-3-sulfinylpropanal.
What is the SMILES notation for 2-phenyl-3-sulfinylpropanal?
The canonical SMILES for 2-phenyl-3-sulfinylpropanal is O=CC(C=S=O)c1ccccc1.
What is the InChIKey of 2-phenyl-3-sulfinylpropanal?
The InChIKey is KPTUJLRIAIMCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O2S/c10-6-9(7-12-11)8-4-2-1-3-5-8/h1-7,9H.
What are the key properties of 2-phenyl-3-sulfinylpropanal?
2-phenyl-3-sulfinylpropanal has a molecular weight of 180.23 g/mol, XLogP of 0.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3-sulfinylpropanal is sourced from PubChem (CID 174522327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).