2-(4-chlorophenyl)benzo[h]chromene-4-thione

C19H11ClOS — CID 155537214

IUPAC2-(4-chlorophenyl)benzo[h]chromene-4-thione
SMILESS=c1cc(-c2ccc(Cl)cc2)oc2c1ccc1ccccc12
InChIInChI=1S/C19H11ClOS/c20-14-8-5-13(6-9-14)17-11-18(22)16-10-7-12-3-1-2-4-15(12)19(16)21-17/h1-11H
InChIKeyWVZZVKVSTUCHMC-UHFFFAOYSA-N
MW322.82 g/mol
LogP6.64
Rot. Bonds1

About 2-(4-chlorophenyl)benzo[h]chromene-4-thione

2-(4-chlorophenyl)benzo[h]chromene-4-thione (PubChem CID 155537214) has the molecular formula C19H11ClOS and a molecular weight of 322.82 g/mol. Its IUPAC name is 2-(4-chlorophenyl)benzo[h]chromene-4-thione.

Molecular Properties

Compound Name2-(4-chlorophenyl)benzo[h]chromene-4-thione
PubChem CID155537214
Molecular FormulaC19H11ClOS
Molecular Weight322.82 g/mol
Exact Mass322.02
IUPAC Name2-(4-chlorophenyl)benzo[h]chromene-4-thione
SMILESS=c1cc(-c2ccc(Cl)cc2)oc2c1ccc1ccccc12
InChIInChI=1S/C19H11ClOS/c20-14-8-5-13(6-9-14)17-11-18(22)16-10-7-12-3-1-2-4-15(12)19(16)21-17/h1-11H
InChIKeyWVZZVKVSTUCHMC-UHFFFAOYSA-N
XLogP6.64
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.82
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_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-(4-chlorophenyl)benzo[h]chromene-4-thione?
The IUPAC name of 2-(4-chlorophenyl)benzo[h]chromene-4-thione (CID 155537214) is 2-(4-chlorophenyl)benzo[h]chromene-4-thione.
What is the SMILES notation for 2-(4-chlorophenyl)benzo[h]chromene-4-thione?
The canonical SMILES for 2-(4-chlorophenyl)benzo[h]chromene-4-thione is S=c1cc(-c2ccc(Cl)cc2)oc2c1ccc1ccccc12.
What is the InChIKey of 2-(4-chlorophenyl)benzo[h]chromene-4-thione?
The InChIKey is WVZZVKVSTUCHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClOS/c20-14-8-5-13(6-9-14)17-11-18(22)16-10-7-12-3-1-2-4-15(12)19(16)21-17/h1-11H.
What are the key properties of 2-(4-chlorophenyl)benzo[h]chromene-4-thione?
2-(4-chlorophenyl)benzo[h]chromene-4-thione has a molecular weight of 322.82 g/mol, XLogP of 6.64, 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]chromene-4-thione is sourced from PubChem (CID 155537214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).