2-(3,4-dihydroxyphenyl)-5-hydroxy-8-methoxy-2-phenyl-3H-chromene-4-thione

C22H18O5S — CID 139980079

IUPAC2-(3,4-dihydroxyphenyl)-5-hydroxy-8-methoxy-2-phenyl-3H-chromene-4-thione
SMILESCOc1ccc(O)c2c1OC(c1ccccc1)(c1ccc(O)c(O)c1)CC2=S
InChIInChI=1S/C22H18O5S/c1-26-18-10-9-16(24)20-19(28)12-22(27-21(18)20,13-5-3-2-4-6-13)14-7-8-15(23)17(25)11-14/h2-11,23-25H,12H2,1H3
InChIKeyAXALATOYLFQZLN-UHFFFAOYSA-N
MW394.45 g/mol
LogP4.26
Rot. Bonds3

About 2-(3,4-dihydroxyphenyl)-5-hydroxy-8-methoxy-2-phenyl-3H-chromene-4-thione

2-(3,4-dihydroxyphenyl)-5-hydroxy-8-methoxy-2-phenyl-3H-chromene-4-thione (PubChem CID 139980079) has the molecular formula C22H18O5S and a molecular weight of 394.45 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-5-hydroxy-8-methoxy-2-phenyl-3H-chromene-4-thione.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-5-hydroxy-8-methoxy-2-phenyl-3H-chromene-4-thione
PubChem CID139980079
Molecular FormulaC22H18O5S
Molecular Weight394.45 g/mol
Exact Mass394.09
IUPAC Name2-(3,4-dihydroxyphenyl)-5-hydroxy-8-methoxy-2-phenyl-3H-chromene-4-thione
SMILESCOc1ccc(O)c2c1OC(c1ccccc1)(c1ccc(O)c(O)c1)CC2=S
InChIInChI=1S/C22H18O5S/c1-26-18-10-9-16(24)20-19(28)12-22(27-21(18)20,13-5-3-2-4-6-13)14-7-8-15(23)17(25)11-14/h2-11,23-25H,12H2,1H3
InChIKeyAXALATOYLFQZLN-UHFFFAOYSA-N
XLogP4.26
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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-dihydroxyphenyl)-5-hydroxy-8-methoxy-2-phenyl-3H-chromene-4-thione?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-5-hydroxy-8-methoxy-2-phenyl-3H-chromene-4-thione (CID 139980079) is 2-(3,4-dihydroxyphenyl)-5-hydroxy-8-methoxy-2-phenyl-3H-chromene-4-thione.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-5-hydroxy-8-methoxy-2-phenyl-3H-chromene-4-thione?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-5-hydroxy-8-methoxy-2-phenyl-3H-chromene-4-thione is COc1ccc(O)c2c1OC(c1ccccc1)(c1ccc(O)c(O)c1)CC2=S.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-5-hydroxy-8-methoxy-2-phenyl-3H-chromene-4-thione?
The InChIKey is AXALATOYLFQZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O5S/c1-26-18-10-9-16(24)20-19(28)12-22(27-21(18)20,13-5-3-2-4-6-13)14-7-8-15(23)17(25)11-14/h2-11,23-25H,12H2,1H3.
What are the key properties of 2-(3,4-dihydroxyphenyl)-5-hydroxy-8-methoxy-2-phenyl-3H-chromene-4-thione?
2-(3,4-dihydroxyphenyl)-5-hydroxy-8-methoxy-2-phenyl-3H-chromene-4-thione has a molecular weight of 394.45 g/mol, XLogP of 4.26, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)-5-hydroxy-8-methoxy-2-phenyl-3H-chromene-4-thione is sourced from PubChem (CID 139980079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).