2-(4-chlorophenyl)benzo[h]thiochromen-4-one

C19H11ClOS — CID 155534785

IUPAC2-(4-chlorophenyl)benzo[h]thiochromen-4-one
SMILESO=c1cc(-c2ccc(Cl)cc2)sc2c1ccc1ccccc12
InChIInChI=1S/C19H11ClOS/c20-14-8-5-13(6-9-14)18-11-17(21)16-10-7-12-3-1-2-4-15(12)19(16)22-18/h1-11H
InChIKeyDNYWFHXEMAGZGI-UHFFFAOYSA-N
MW322.82 g/mol
LogP5.74
Rot. Bonds1

About 2-(4-chlorophenyl)benzo[h]thiochromen-4-one

2-(4-chlorophenyl)benzo[h]thiochromen-4-one (PubChem CID 155534785) has the molecular formula C19H11ClOS and a molecular weight of 322.82 g/mol. Its IUPAC name is 2-(4-chlorophenyl)benzo[h]thiochromen-4-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)benzo[h]thiochromen-4-one
PubChem CID155534785
Molecular FormulaC19H11ClOS
Molecular Weight322.82 g/mol
Exact Mass322.02
IUPAC Name2-(4-chlorophenyl)benzo[h]thiochromen-4-one
SMILESO=c1cc(-c2ccc(Cl)cc2)sc2c1ccc1ccccc12
InChIInChI=1S/C19H11ClOS/c20-14-8-5-13(6-9-14)18-11-17(21)16-10-7-12-3-1-2-4-15(12)19(16)22-18/h1-11H
InChIKeyDNYWFHXEMAGZGI-UHFFFAOYSA-N
XLogP5.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.82
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-(4-chlorophenyl)benzo[h]thiochromen-4-one 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 2-(4-chlorophenyl)benzo[h]thiochromen-4-one?
The IUPAC name of 2-(4-chlorophenyl)benzo[h]thiochromen-4-one (CID 155534785) is 2-(4-chlorophenyl)benzo[h]thiochromen-4-one.
What is the SMILES notation for 2-(4-chlorophenyl)benzo[h]thiochromen-4-one?
The canonical SMILES for 2-(4-chlorophenyl)benzo[h]thiochromen-4-one is O=c1cc(-c2ccc(Cl)cc2)sc2c1ccc1ccccc12.
What is the InChIKey of 2-(4-chlorophenyl)benzo[h]thiochromen-4-one?
The InChIKey is DNYWFHXEMAGZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClOS/c20-14-8-5-13(6-9-14)18-11-17(21)16-10-7-12-3-1-2-4-15(12)19(16)22-18/h1-11H.
What are the key properties of 2-(4-chlorophenyl)benzo[h]thiochromen-4-one?
2-(4-chlorophenyl)benzo[h]thiochromen-4-one has a molecular weight of 322.82 g/mol, XLogP of 5.74, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)benzo[h]thiochromen-4-one is sourced from PubChem (CID 155534785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).