4-[3-(sulfanylmethyl)phenyl]but-3-enal

C11H12OS — CID 170481387

IUPAC4-[3-(sulfanylmethyl)phenyl]but-3-enal
SMILESO=CCC=Cc1cccc(CS)c1
InChIInChI=1S/C11H12OS/c12-7-2-1-4-10-5-3-6-11(8-10)9-13/h1,3-8,13H,2,9H2
InChIKeyPTIBHWOIBQKOAL-UHFFFAOYSA-N
MW192.28 g/mol
LogP2.72
Rot. Bonds4

About 4-[3-(sulfanylmethyl)phenyl]but-3-enal

4-[3-(sulfanylmethyl)phenyl]but-3-enal (PubChem CID 170481387) has the molecular formula C11H12OS and a molecular weight of 192.28 g/mol. Its IUPAC name is 4-[3-(sulfanylmethyl)phenyl]but-3-enal.

Molecular Properties

Compound Name4-[3-(sulfanylmethyl)phenyl]but-3-enal
PubChem CID170481387
Molecular FormulaC11H12OS
Molecular Weight192.28 g/mol
Exact Mass192.06
IUPAC Name4-[3-(sulfanylmethyl)phenyl]but-3-enal
SMILESO=CCC=Cc1cccc(CS)c1
InChIInChI=1S/C11H12OS/c12-7-2-1-4-10-5-3-6-11(8-10)9-13/h1,3-8,13H,2,9H2
InChIKeyPTIBHWOIBQKOAL-UHFFFAOYSA-N
XLogP2.72
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 52.72
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'}

Analyze 4-[3-(sulfanylmethyl)phenyl]but-3-enal 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-[3-(methylaminomethyl)phenyl]but-3-enal
CID 170481882
4-(3-phenylphenyl)but-3-enal
CID 170482618
4-(3-propan-2-ylphenyl)but-3-enal
CID 170481683
4-(3-methylsulfonylphenyl)but-3-enal
CID 170482085
[3-(sulfanylmethyl)phenyl]methanethiol
CID 586424
4-(3-propoxyphenyl)but-3-enal
CID 170482159
4-(3-propan-2-ylsulfonylphenyl)but-3-enal
CID 170482671
4-[3-(ethylaminomethyl)phenyl]but-3-ene-1-thiol
CID 170478713
3-(4-oxobut-1-enyl)benzenecarboximidamide
CID 170481809
3-(2-oxoethyl)benzaldehyde
CID 54321672
3-[3-(hydroxymethyl)phenyl]prop-2-en-1-ol
CID 150777752
4-(3-piperazin-1-ylphenyl)but-3-enal
CID 170482633

Frequently Asked Questions

What is the IUPAC name of 4-[3-(sulfanylmethyl)phenyl]but-3-enal?
The IUPAC name of 4-[3-(sulfanylmethyl)phenyl]but-3-enal (CID 170481387) is 4-[3-(sulfanylmethyl)phenyl]but-3-enal.
What is the SMILES notation for 4-[3-(sulfanylmethyl)phenyl]but-3-enal?
The canonical SMILES for 4-[3-(sulfanylmethyl)phenyl]but-3-enal is O=CCC=Cc1cccc(CS)c1.
What is the InChIKey of 4-[3-(sulfanylmethyl)phenyl]but-3-enal?
The InChIKey is PTIBHWOIBQKOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12OS/c12-7-2-1-4-10-5-3-6-11(8-10)9-13/h1,3-8,13H,2,9H2.
What are the key properties of 4-[3-(sulfanylmethyl)phenyl]but-3-enal?
4-[3-(sulfanylmethyl)phenyl]but-3-enal has a molecular weight of 192.28 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(sulfanylmethyl)phenyl]but-3-enal is sourced from PubChem (CID 170481387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).