2-cyclohexa-2,4-dien-1-ylethanethial

C8H10S — CID 54501324

IUPAC2-cyclohexa-2,4-dien-1-ylethanethial
SMILESS=CCC1C=CC=CC1
InChIInChI=1S/C8H10S/c9-7-6-8-4-2-1-3-5-8/h1-4,7-8H,5-6H2
InChIKeyGEPXMNGLSKVISF-UHFFFAOYSA-N
MW138.23 g/mol
LogP2.51
Rot. Bonds2

About 2-cyclohexa-2,4-dien-1-ylethanethial

2-cyclohexa-2,4-dien-1-ylethanethial (PubChem CID 54501324) has the molecular formula C8H10S and a molecular weight of 138.23 g/mol. Its IUPAC name is 2-cyclohexa-2,4-dien-1-ylethanethial.

Molecular Properties

Compound Name2-cyclohexa-2,4-dien-1-ylethanethial
PubChem CID54501324
Molecular FormulaC8H10S
Molecular Weight138.23 g/mol
Exact Mass138.05
IUPAC Name2-cyclohexa-2,4-dien-1-ylethanethial
SMILESS=CCC1C=CC=CC1
InChIInChI=1S/C8H10S/c9-7-6-8-4-2-1-3-5-8/h1-4,7-8H,5-6H2
InChIKeyGEPXMNGLSKVISF-UHFFFAOYSA-N
XLogP2.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.23
LogP ≤ 52.51
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-2,4-dien-1-ylethanethial?
The IUPAC name of 2-cyclohexa-2,4-dien-1-ylethanethial (CID 54501324) is 2-cyclohexa-2,4-dien-1-ylethanethial.
What is the SMILES notation for 2-cyclohexa-2,4-dien-1-ylethanethial?
The canonical SMILES for 2-cyclohexa-2,4-dien-1-ylethanethial is S=CCC1C=CC=CC1.
What is the InChIKey of 2-cyclohexa-2,4-dien-1-ylethanethial?
The InChIKey is GEPXMNGLSKVISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10S/c9-7-6-8-4-2-1-3-5-8/h1-4,7-8H,5-6H2.
What are the key properties of 2-cyclohexa-2,4-dien-1-ylethanethial?
2-cyclohexa-2,4-dien-1-ylethanethial has a molecular weight of 138.23 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-2,4-dien-1-ylethanethial is sourced from PubChem (CID 54501324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).