3-cyclohexa-2,4-dien-1-ylpropanethial

C9H12S — CID 54022306

IUPAC3-cyclohexa-2,4-dien-1-ylpropanethial
SMILESS=CCCC1C=CC=CC1
InChIInChI=1S/C9H12S/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5,8-9H,4,6-7H2
InChIKeyWUETUCKNHBGLAX-UHFFFAOYSA-N
MW152.26 g/mol
LogP2.90
Rot. Bonds3

About 3-cyclohexa-2,4-dien-1-ylpropanethial

3-cyclohexa-2,4-dien-1-ylpropanethial (PubChem CID 54022306) has the molecular formula C9H12S and a molecular weight of 152.26 g/mol. Its IUPAC name is 3-cyclohexa-2,4-dien-1-ylpropanethial.

Molecular Properties

Compound Name3-cyclohexa-2,4-dien-1-ylpropanethial
PubChem CID54022306
Molecular FormulaC9H12S
Molecular Weight152.26 g/mol
Exact Mass152.07
IUPAC Name3-cyclohexa-2,4-dien-1-ylpropanethial
SMILESS=CCCC1C=CC=CC1
InChIInChI=1S/C9H12S/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5,8-9H,4,6-7H2
InChIKeyWUETUCKNHBGLAX-UHFFFAOYSA-N
XLogP2.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.26
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-cyclohexa-2,4-dien-1-ylpropanethial with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexa-2,4-dien-1-ylpropanethial?
The IUPAC name of 3-cyclohexa-2,4-dien-1-ylpropanethial (CID 54022306) is 3-cyclohexa-2,4-dien-1-ylpropanethial.
What is the SMILES notation for 3-cyclohexa-2,4-dien-1-ylpropanethial?
The canonical SMILES for 3-cyclohexa-2,4-dien-1-ylpropanethial is S=CCCC1C=CC=CC1.
What is the InChIKey of 3-cyclohexa-2,4-dien-1-ylpropanethial?
The InChIKey is WUETUCKNHBGLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12S/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5,8-9H,4,6-7H2.
What are the key properties of 3-cyclohexa-2,4-dien-1-ylpropanethial?
3-cyclohexa-2,4-dien-1-ylpropanethial has a molecular weight of 152.26 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexa-2,4-dien-1-ylpropanethial is sourced from PubChem (CID 54022306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).