2-(4-sulfanylphenyl)propanal

C9H10OS — CID 134639265

IUPAC2-(4-sulfanylphenyl)propanal
SMILESCC(C=O)c1ccc(S)cc1
InChIInChI=1S/C9H10OS/c1-7(6-10)8-2-4-9(11)5-3-8/h2-7,11H,1H3
InChIKeyXPXBZGROBQWNJS-UHFFFAOYSA-N
MW166.25 g/mol
LogP2.28
Rot. Bonds2

About 2-(4-sulfanylphenyl)propanal

2-(4-sulfanylphenyl)propanal (PubChem CID 134639265) has the molecular formula C9H10OS and a molecular weight of 166.25 g/mol. Its IUPAC name is 2-(4-sulfanylphenyl)propanal.

Molecular Properties

Compound Name2-(4-sulfanylphenyl)propanal
PubChem CID134639265
Molecular FormulaC9H10OS
Molecular Weight166.25 g/mol
Exact Mass166.05
IUPAC Name2-(4-sulfanylphenyl)propanal
SMILESCC(C=O)c1ccc(S)cc1
InChIInChI=1S/C9H10OS/c1-7(6-10)8-2-4-9(11)5-3-8/h2-7,11H,1H3
InChIKeyXPXBZGROBQWNJS-UHFFFAOYSA-N
XLogP2.28
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.25
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(4-bromophenyl)propanal
CID 39243198
(2S)-2-(4-methoxyphenyl)propanal
CID 11137473
2-(4-methyl-3-sulfanylphenyl)propanal
CID 134639544
2-(3-fluoro-4-sulfanylphenyl)propanal
CID 134639403
1,1-dimethoxyethane;2-phenylpropanal
CID 87274023
2-(4-bromophenyl)propanal;ethane-1,2-diol
CID 175448284
2-[4-[(dimethylamino)methyl]phenyl]propanal
CID 174405689
methyl 2-[4-(1-oxopropan-2-yl)phenyl]propanoate
CID 605628
2-(2-iodo-5-sulfanylphenyl)propanal
CID 134639371
2-(2-chloro-5-sulfanylphenyl)propanal
CID 134639487
2-[4-(difluoromethoxy)-3-sulfanylphenyl]propanal
CID 134639709
2-[4-[2-methoxyethyl(methyl)amino]phenyl]propanal
CID 174422036

Frequently Asked Questions

What is the IUPAC name of 2-(4-sulfanylphenyl)propanal?
The IUPAC name of 2-(4-sulfanylphenyl)propanal (CID 134639265) is 2-(4-sulfanylphenyl)propanal.
What is the SMILES notation for 2-(4-sulfanylphenyl)propanal?
The canonical SMILES for 2-(4-sulfanylphenyl)propanal is CC(C=O)c1ccc(S)cc1.
What is the InChIKey of 2-(4-sulfanylphenyl)propanal?
The InChIKey is XPXBZGROBQWNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10OS/c1-7(6-10)8-2-4-9(11)5-3-8/h2-7,11H,1H3.
What are the key properties of 2-(4-sulfanylphenyl)propanal?
2-(4-sulfanylphenyl)propanal has a molecular weight of 166.25 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-sulfanylphenyl)propanal is sourced from PubChem (CID 134639265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).