3-(2-hydroxyethyl)cyclohexa-2,4-diene-1-thione

C8H10OS — CID 87226274

IUPAC3-(2-hydroxyethyl)cyclohexa-2,4-diene-1-thione
SMILESOCCC1=CC(=S)CC=C1
InChIInChI=1S/C8H10OS/c9-5-4-7-2-1-3-8(10)6-7/h1-2,6,9H,3-5H2
InChIKeyWPLKZDOXCFYOTE-UHFFFAOYSA-N
MW154.23 g/mol
LogP1.62
Rot. Bonds2

About 3-(2-hydroxyethyl)cyclohexa-2,4-diene-1-thione

3-(2-hydroxyethyl)cyclohexa-2,4-diene-1-thione (PubChem CID 87226274) has the molecular formula C8H10OS and a molecular weight of 154.23 g/mol. Its IUPAC name is 3-(2-hydroxyethyl)cyclohexa-2,4-diene-1-thione.

Molecular Properties

Compound Name3-(2-hydroxyethyl)cyclohexa-2,4-diene-1-thione
PubChem CID87226274
Molecular FormulaC8H10OS
Molecular Weight154.23 g/mol
Exact Mass154.05
IUPAC Name3-(2-hydroxyethyl)cyclohexa-2,4-diene-1-thione
SMILESOCCC1=CC(=S)CC=C1
InChIInChI=1S/C8H10OS/c9-5-4-7-2-1-3-8(10)6-7/h1-2,6,9H,3-5H2
InChIKeyWPLKZDOXCFYOTE-UHFFFAOYSA-N
XLogP1.62
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.23
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-(2-hydroxyethyl)cyclohexa-2,4-diene-1-thione 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-(2-hydroxyethyl)cyclohexa-2,4-diene-1-thione?
The IUPAC name of 3-(2-hydroxyethyl)cyclohexa-2,4-diene-1-thione (CID 87226274) is 3-(2-hydroxyethyl)cyclohexa-2,4-diene-1-thione.
What is the SMILES notation for 3-(2-hydroxyethyl)cyclohexa-2,4-diene-1-thione?
The canonical SMILES for 3-(2-hydroxyethyl)cyclohexa-2,4-diene-1-thione is OCCC1=CC(=S)CC=C1.
What is the InChIKey of 3-(2-hydroxyethyl)cyclohexa-2,4-diene-1-thione?
The InChIKey is WPLKZDOXCFYOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10OS/c9-5-4-7-2-1-3-8(10)6-7/h1-2,6,9H,3-5H2.
What are the key properties of 3-(2-hydroxyethyl)cyclohexa-2,4-diene-1-thione?
3-(2-hydroxyethyl)cyclohexa-2,4-diene-1-thione has a molecular weight of 154.23 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethyl)cyclohexa-2,4-diene-1-thione is sourced from PubChem (CID 87226274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).