4-(2-hydroxy-2-phenylethyl)cyclohexa-2,4-diene-1-thione

C14H14OS — CID 88722204

IUPAC4-(2-hydroxy-2-phenylethyl)cyclohexa-2,4-diene-1-thione
SMILESOC(CC1=CCC(=S)C=C1)c1ccccc1
InChIInChI=1S/C14H14OS/c15-14(12-4-2-1-3-5-12)10-11-6-8-13(16)9-7-11/h1-8,14-15H,9-10H2
InChIKeyUVMPTMWCNIWEKX-UHFFFAOYSA-N
MW230.33 g/mol
LogP3.37
Rot. Bonds3

About 4-(2-hydroxy-2-phenylethyl)cyclohexa-2,4-diene-1-thione

4-(2-hydroxy-2-phenylethyl)cyclohexa-2,4-diene-1-thione (PubChem CID 88722204) has the molecular formula C14H14OS and a molecular weight of 230.33 g/mol. Its IUPAC name is 4-(2-hydroxy-2-phenylethyl)cyclohexa-2,4-diene-1-thione.

Molecular Properties

Compound Name4-(2-hydroxy-2-phenylethyl)cyclohexa-2,4-diene-1-thione
PubChem CID88722204
Molecular FormulaC14H14OS
Molecular Weight230.33 g/mol
Exact Mass230.08
IUPAC Name4-(2-hydroxy-2-phenylethyl)cyclohexa-2,4-diene-1-thione
SMILESOC(CC1=CCC(=S)C=C1)c1ccccc1
InChIInChI=1S/C14H14OS/c15-14(12-4-2-1-3-5-12)10-11-6-8-13(16)9-7-11/h1-8,14-15H,9-10H2
InChIKeyUVMPTMWCNIWEKX-UHFFFAOYSA-N
XLogP3.37
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 53.37
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 4-(2-hydroxy-2-phenylethyl)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 4-(2-hydroxy-2-phenylethyl)cyclohexa-2,4-diene-1-thione?
The IUPAC name of 4-(2-hydroxy-2-phenylethyl)cyclohexa-2,4-diene-1-thione (CID 88722204) is 4-(2-hydroxy-2-phenylethyl)cyclohexa-2,4-diene-1-thione.
What is the SMILES notation for 4-(2-hydroxy-2-phenylethyl)cyclohexa-2,4-diene-1-thione?
The canonical SMILES for 4-(2-hydroxy-2-phenylethyl)cyclohexa-2,4-diene-1-thione is OC(CC1=CCC(=S)C=C1)c1ccccc1.
What is the InChIKey of 4-(2-hydroxy-2-phenylethyl)cyclohexa-2,4-diene-1-thione?
The InChIKey is UVMPTMWCNIWEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14OS/c15-14(12-4-2-1-3-5-12)10-11-6-8-13(16)9-7-11/h1-8,14-15H,9-10H2.
What are the key properties of 4-(2-hydroxy-2-phenylethyl)cyclohexa-2,4-diene-1-thione?
4-(2-hydroxy-2-phenylethyl)cyclohexa-2,4-diene-1-thione has a molecular weight of 230.33 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxy-2-phenylethyl)cyclohexa-2,4-diene-1-thione is sourced from PubChem (CID 88722204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).