2-(3-methoxyphenyl)benzo[h]chromene-4-thione

C20H14O2S — CID 155555492

IUPAC2-(3-methoxyphenyl)benzo[h]chromene-4-thione
SMILESCOc1cccc(-c2cc(=S)c3ccc4ccccc4c3o2)c1
InChIInChI=1S/C20H14O2S/c1-21-15-7-4-6-14(11-15)18-12-19(23)17-10-9-13-5-2-3-8-16(13)20(17)22-18/h2-12H,1H3
InChIKeyOKRNWWFCOXQENH-UHFFFAOYSA-N
MW318.40 g/mol
LogP5.99
Rot. Bonds2

About 2-(3-methoxyphenyl)benzo[h]chromene-4-thione

2-(3-methoxyphenyl)benzo[h]chromene-4-thione (PubChem CID 155555492) has the molecular formula C20H14O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)benzo[h]chromene-4-thione.

Molecular Properties

Compound Name2-(3-methoxyphenyl)benzo[h]chromene-4-thione
PubChem CID155555492
Molecular FormulaC20H14O2S
Molecular Weight318.40 g/mol
Exact Mass318.07
IUPAC Name2-(3-methoxyphenyl)benzo[h]chromene-4-thione
SMILESCOc1cccc(-c2cc(=S)c3ccc4ccccc4c3o2)c1
InChIInChI=1S/C20H14O2S/c1-21-15-7-4-6-14(11-15)18-12-19(23)17-10-9-13-5-2-3-8-16(13)20(17)22-18/h2-12H,1H3
InChIKeyOKRNWWFCOXQENH-UHFFFAOYSA-N
XLogP5.99
TPSA22.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.40
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(3-methoxyphenyl)benzo[h]chromene-4-thione?
The IUPAC name of 2-(3-methoxyphenyl)benzo[h]chromene-4-thione (CID 155555492) is 2-(3-methoxyphenyl)benzo[h]chromene-4-thione.
What is the SMILES notation for 2-(3-methoxyphenyl)benzo[h]chromene-4-thione?
The canonical SMILES for 2-(3-methoxyphenyl)benzo[h]chromene-4-thione is COc1cccc(-c2cc(=S)c3ccc4ccccc4c3o2)c1.
What is the InChIKey of 2-(3-methoxyphenyl)benzo[h]chromene-4-thione?
The InChIKey is OKRNWWFCOXQENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O2S/c1-21-15-7-4-6-14(11-15)18-12-19(23)17-10-9-13-5-2-3-8-16(13)20(17)22-18/h2-12H,1H3.
What are the key properties of 2-(3-methoxyphenyl)benzo[h]chromene-4-thione?
2-(3-methoxyphenyl)benzo[h]chromene-4-thione has a molecular weight of 318.40 g/mol, XLogP of 5.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)benzo[h]chromene-4-thione is sourced from PubChem (CID 155555492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).