3-phenylprop-2-enal;thiophene

C13H12OS — CID 157433111

IUPAC3-phenylprop-2-enal;thiophene
SMILESO=CC=Cc1ccccc1.c1ccsc1
InChIInChI=1S/C9H8O.C4H4S/c10-8-4-7-9-5-2-1-3-6-9;1-2-4-5-3-1/h1-8H;1-4H
InChIKeyBQTYZHJSPBFRCD-UHFFFAOYSA-N
MW216.31 g/mol
LogP3.65
Rot. Bonds2

About 3-phenylprop-2-enal;thiophene

3-phenylprop-2-enal;thiophene (PubChem CID 157433111) has the molecular formula C13H12OS and a molecular weight of 216.31 g/mol. Its IUPAC name is 3-phenylprop-2-enal;thiophene.

Molecular Properties

Compound Name3-phenylprop-2-enal;thiophene
PubChem CID157433111
Molecular FormulaC13H12OS
Molecular Weight216.31 g/mol
Exact Mass216.06
IUPAC Name3-phenylprop-2-enal;thiophene
SMILESO=CC=Cc1ccccc1.c1ccsc1
InChIInChI=1S/C9H8O.C4H4S/c10-8-4-7-9-5-2-1-3-6-9;1-2-4-5-3-1/h1-8H;1-4H
InChIKeyBQTYZHJSPBFRCD-UHFFFAOYSA-N
XLogP3.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-phenylprop-2-enal;thiophene 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

alumane;(E)-3-phenylprop-2-enal
CID 173462374
phenol;(E)-3-phenylprop-2-enal
CID 159568112
(E)-3-phenylprop-2-enal;[(E)-prop-1-enyl]benzene
CID 22568680
ethane-1,2-diol;(Z)-3-phenylprop-2-enal
CID 155351611
3-phenylprop-2-enal;propan-2-ol
CID 158457423
CID 173401175
CID 173401175
2-fluoroethenylbenzene;thiophene
CID 159071308
pentanedial;3-phenylprop-2-enal
CID 174110085
[(1Z,3Z)-4-phenylbuta-1,3-dienyl]benzene
CID 139179602
4-phenylbuta-1,3-dienylbenzene
CID 162273071
1,1-dichloroethane;1,2-dichloroethane;(E)-3-phenylprop-2-enal
CID 174831174
2,2-dimethoxyacetaldehyde;(E)-3-phenylprop-2-enal
CID 146635918

Frequently Asked Questions

What is the IUPAC name of 3-phenylprop-2-enal;thiophene?
The IUPAC name of 3-phenylprop-2-enal;thiophene (CID 157433111) is 3-phenylprop-2-enal;thiophene.
What is the SMILES notation for 3-phenylprop-2-enal;thiophene?
The canonical SMILES for 3-phenylprop-2-enal;thiophene is O=CC=Cc1ccccc1.c1ccsc1.
What is the InChIKey of 3-phenylprop-2-enal;thiophene?
The InChIKey is BQTYZHJSPBFRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O.C4H4S/c10-8-4-7-9-5-2-1-3-6-9;1-2-4-5-3-1/h1-8H;1-4H.
What are the key properties of 3-phenylprop-2-enal;thiophene?
3-phenylprop-2-enal;thiophene has a molecular weight of 216.31 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylprop-2-enal;thiophene is sourced from PubChem (CID 157433111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).