8aH-thiochromene-3-carbaldehyde

C10H8OS — CID 141331429

IUPAC8aH-thiochromene-3-carbaldehyde
SMILESO=CC1=CSC2C=CC=CC2=C1
InChIInChI=1S/C10H8OS/c11-6-8-5-9-3-1-2-4-10(9)12-7-8/h1-7,10H
InChIKeyKZYFOFHVEUYLFR-UHFFFAOYSA-N
MW176.24 g/mol
LogP2.24
Rot. Bonds1

About 8aH-thiochromene-3-carbaldehyde

8aH-thiochromene-3-carbaldehyde (PubChem CID 141331429) has the molecular formula C10H8OS and a molecular weight of 176.24 g/mol. Its IUPAC name is 8aH-thiochromene-3-carbaldehyde.

Molecular Properties

Compound Name8aH-thiochromene-3-carbaldehyde
PubChem CID141331429
Molecular FormulaC10H8OS
Molecular Weight176.24 g/mol
Exact Mass176.03
IUPAC Name8aH-thiochromene-3-carbaldehyde
SMILESO=CC1=CSC2C=CC=CC2=C1
InChIInChI=1S/C10H8OS/c11-6-8-5-9-3-1-2-4-10(9)12-7-8/h1-7,10H
InChIKeyKZYFOFHVEUYLFR-UHFFFAOYSA-N
XLogP2.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8aH-thiochromene-3-carbaldehyde?
The IUPAC name of 8aH-thiochromene-3-carbaldehyde (CID 141331429) is 8aH-thiochromene-3-carbaldehyde.
What is the SMILES notation for 8aH-thiochromene-3-carbaldehyde?
The canonical SMILES for 8aH-thiochromene-3-carbaldehyde is O=CC1=CSC2C=CC=CC2=C1.
What is the InChIKey of 8aH-thiochromene-3-carbaldehyde?
The InChIKey is KZYFOFHVEUYLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8OS/c11-6-8-5-9-3-1-2-4-10(9)12-7-8/h1-7,10H.
What are the key properties of 8aH-thiochromene-3-carbaldehyde?
8aH-thiochromene-3-carbaldehyde has a molecular weight of 176.24 g/mol, XLogP of 2.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8aH-thiochromene-3-carbaldehyde is sourced from PubChem (CID 141331429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).