2-(3,4,5-trimethoxyphenyl)benzo[h]chromene-4-thione

C22H18O4S — CID 155540486

IUPAC2-(3,4,5-trimethoxyphenyl)benzo[h]chromene-4-thione
SMILESCOc1cc(-c2cc(=S)c3ccc4ccccc4c3o2)cc(OC)c1OC
InChIInChI=1S/C22H18O4S/c1-23-18-10-14(11-19(24-2)22(18)25-3)17-12-20(27)16-9-8-13-6-4-5-7-15(13)21(16)26-17/h4-12H,1-3H3
InChIKeyDQZOUBHPTCIKDK-UHFFFAOYSA-N
MW378.45 g/mol
LogP6.01
Rot. Bonds4

About 2-(3,4,5-trimethoxyphenyl)benzo[h]chromene-4-thione

2-(3,4,5-trimethoxyphenyl)benzo[h]chromene-4-thione (PubChem CID 155540486) has the molecular formula C22H18O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is 2-(3,4,5-trimethoxyphenyl)benzo[h]chromene-4-thione.

Molecular Properties

Compound Name2-(3,4,5-trimethoxyphenyl)benzo[h]chromene-4-thione
PubChem CID155540486
Molecular FormulaC22H18O4S
Molecular Weight378.45 g/mol
Exact Mass378.09
IUPAC Name2-(3,4,5-trimethoxyphenyl)benzo[h]chromene-4-thione
SMILESCOc1cc(-c2cc(=S)c3ccc4ccccc4c3o2)cc(OC)c1OC
InChIInChI=1S/C22H18O4S/c1-23-18-10-14(11-19(24-2)22(18)25-3)17-12-20(27)16-9-8-13-6-4-5-7-15(13)21(16)26-17/h4-12H,1-3H3
InChIKeyDQZOUBHPTCIKDK-UHFFFAOYSA-N
XLogP6.01
TPSA40.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.45
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3,4,5-trimethoxyphenyl)benzo[h]chromene-4-thione?
The IUPAC name of 2-(3,4,5-trimethoxyphenyl)benzo[h]chromene-4-thione (CID 155540486) is 2-(3,4,5-trimethoxyphenyl)benzo[h]chromene-4-thione.
What is the SMILES notation for 2-(3,4,5-trimethoxyphenyl)benzo[h]chromene-4-thione?
The canonical SMILES for 2-(3,4,5-trimethoxyphenyl)benzo[h]chromene-4-thione is COc1cc(-c2cc(=S)c3ccc4ccccc4c3o2)cc(OC)c1OC.
What is the InChIKey of 2-(3,4,5-trimethoxyphenyl)benzo[h]chromene-4-thione?
The InChIKey is DQZOUBHPTCIKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O4S/c1-23-18-10-14(11-19(24-2)22(18)25-3)17-12-20(27)16-9-8-13-6-4-5-7-15(13)21(16)26-17/h4-12H,1-3H3.
What are the key properties of 2-(3,4,5-trimethoxyphenyl)benzo[h]chromene-4-thione?
2-(3,4,5-trimethoxyphenyl)benzo[h]chromene-4-thione has a molecular weight of 378.45 g/mol, XLogP of 6.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,5-trimethoxyphenyl)benzo[h]chromene-4-thione is sourced from PubChem (CID 155540486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).