3-(4-methoxyphenyl)sulfanyl-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione

C21H18O4S — CID 122182545

IUPAC3-(4-methoxyphenyl)sulfanyl-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione
SMILESCOc1ccc(SC2C3=C(OC2(C)C)c2ccccc2C(=O)C3=O)cc1
InChIInChI=1S/C21H18O4S/c1-21(2)20(26-13-10-8-12(24-3)9-11-13)16-18(23)17(22)14-6-4-5-7-15(14)19(16)25-21/h4-11,20H,1-3H3
InChIKeyWZMYJVIMQIZTLA-UHFFFAOYSA-N
MW366.44 g/mol
LogP4.14
Rot. Bonds3

About 3-(4-methoxyphenyl)sulfanyl-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione

3-(4-methoxyphenyl)sulfanyl-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione (PubChem CID 122182545) has the molecular formula C21H18O4S and a molecular weight of 366.44 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)sulfanyl-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione.

Molecular Properties

Compound Name3-(4-methoxyphenyl)sulfanyl-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione
PubChem CID122182545
Molecular FormulaC21H18O4S
Molecular Weight366.44 g/mol
Exact Mass366.09
IUPAC Name3-(4-methoxyphenyl)sulfanyl-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione
SMILESCOc1ccc(SC2C3=C(OC2(C)C)c2ccccc2C(=O)C3=O)cc1
InChIInChI=1S/C21H18O4S/c1-21(2)20(26-13-10-8-12(24-3)9-11-13)16-18(23)17(22)14-6-4-5-7-15(14)19(16)25-21/h4-11,20H,1-3H3
InChIKeyWZMYJVIMQIZTLA-UHFFFAOYSA-N
XLogP4.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-Methoxyphenyl)-2-((3-methoxyphenyl)thio) ethanone
CID 10108176
7-Methoxy-3-phenyl-1H-isothiochromen-4(3H)-one
CID 308180
4H-1-Benzothiopyran-4-one, 6-methoxy-2-phenyl-
CID 100772
2,2-dimethyl-3-phenylsulfanyl-3H-benzo[g][1]benzofuran-4,5-dione
CID 122182543
3-(4-Methoxyphenyl)-1-phenyl-3-phenylsulfanylpropan-1-one
CID 11727777
4H-1-Benzothiopyran-4-one, 2,3-dihydro-6-methoxy-3-((4-methoxyphenyl)methylene)-, (Z)-
CID 6449201
2,3-Bis[(3-methoxyphenyl)sulfanyl]naphthalene-1,4-dione
CID 42600204
3-(4-Methoxyphenyl)-1-(4-methoxyphenyl)-3-phenylsulphanylpropan-1-one
CID 53494870
4-Hydroxy-3-[(4-methoxyphenyl)sulfanylmethyl]naphthalene-1,2-dione
CID 71569074
4-(4-Methoxyphenyl)sulfanylnaphthalene-1,2-dione
CID 85724049
2,2-Dimethyl-3-phenylsulfanyl-3,4-dihydrobenzo[h]chromene-5,6-dione
CID 122187684
2,2-Dimethyl-3-(4-methylphenyl)sulfanyl-3,4-dihydrobenzo[h]chromene-5,6-dione
CID 122187685

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)sulfanyl-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione?
The IUPAC name of 3-(4-methoxyphenyl)sulfanyl-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione (CID 122182545) is 3-(4-methoxyphenyl)sulfanyl-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione.
What is the SMILES notation for 3-(4-methoxyphenyl)sulfanyl-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione?
The canonical SMILES for 3-(4-methoxyphenyl)sulfanyl-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione is COc1ccc(SC2C3=C(OC2(C)C)c2ccccc2C(=O)C3=O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)sulfanyl-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione?
The InChIKey is WZMYJVIMQIZTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O4S/c1-21(2)20(26-13-10-8-12(24-3)9-11-13)16-18(23)17(22)14-6-4-5-7-15(14)19(16)25-21/h4-11,20H,1-3H3.
What are the key properties of 3-(4-methoxyphenyl)sulfanyl-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione?
3-(4-methoxyphenyl)sulfanyl-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione has a molecular weight of 366.44 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)sulfanyl-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione is sourced from PubChem (CID 122182545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).