7-methoxy-9-(4-methylphenyl)sulfanyl-2,3,4,9-tetrahydroxanthen-1-one

C21H20O3S — CID 102124803

IUPAC7-methoxy-9-(4-methylphenyl)sulfanyl-2,3,4,9-tetrahydroxanthen-1-one
SMILESCOc1ccc2c(c1)C(Sc1ccc(C)cc1)C1=C(CCCC1=O)O2
InChIInChI=1S/C21H20O3S/c1-13-6-9-15(10-7-13)25-21-16-12-14(23-2)8-11-18(16)24-19-5-3-4-17(22)20(19)21/h6-12,21H,3-5H2,1-2H3
InChIKeyAHRUWWDUUYRTKP-UHFFFAOYSA-N
MW352.46 g/mol
LogP5.24
Rot. Bonds3

About 7-methoxy-9-(4-methylphenyl)sulfanyl-2,3,4,9-tetrahydroxanthen-1-one

7-methoxy-9-(4-methylphenyl)sulfanyl-2,3,4,9-tetrahydroxanthen-1-one (PubChem CID 102124803) has the molecular formula C21H20O3S and a molecular weight of 352.46 g/mol. Its IUPAC name is 7-methoxy-9-(4-methylphenyl)sulfanyl-2,3,4,9-tetrahydroxanthen-1-one.

Molecular Properties

Compound Name7-methoxy-9-(4-methylphenyl)sulfanyl-2,3,4,9-tetrahydroxanthen-1-one
PubChem CID102124803
Molecular FormulaC21H20O3S
Molecular Weight352.46 g/mol
Exact Mass352.11
IUPAC Name7-methoxy-9-(4-methylphenyl)sulfanyl-2,3,4,9-tetrahydroxanthen-1-one
SMILESCOc1ccc2c(c1)C(Sc1ccc(C)cc1)C1=C(CCCC1=O)O2
InChIInChI=1S/C21H20O3S/c1-13-6-9-15(10-7-13)25-21-16-12-14(23-2)8-11-18(16)24-19-5-3-4-17(22)20(19)21/h6-12,21H,3-5H2,1-2H3
InChIKeyAHRUWWDUUYRTKP-UHFFFAOYSA-N
XLogP5.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.46
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (4S)-2-amino-4-(2,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 985592
(4S)-2-amino-4-(2,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 749381
2-[(9R)-2-methoxy-9H-xanthen-9-yl]cyclohexane-1,3-dione
CID 51402928
ethyl (4S)-2-amino-4-(2,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 1019693
(4R)-2-amino-4-(2,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 679267
ethyl (1R,9R,17S)-5-methoxy-15-oxo-8,10-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11(16)-tetraene-17-carboxylate
CID 72736690
6-methoxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one
CID 44601497
4-(2-methoxyphenyl)-4,6,7,8-tetrahydro-3H-chromene-2,5-dione
CID 56650530
ethyl (4S)-2-amino-4-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 6943950
methyl (4S)-2-amino-4-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 679293
6,8-dimethoxy-9-(3-nitrophenyl)-2,3,4,9-tetrahydroxanthen-1-one
CID 132574975
(4R)-2-amino-4-(4-methoxyphenyl)-3-nitro-4,6,7,8-tetrahydrochromen-5-one
CID 1089612

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-9-(4-methylphenyl)sulfanyl-2,3,4,9-tetrahydroxanthen-1-one?
The IUPAC name of 7-methoxy-9-(4-methylphenyl)sulfanyl-2,3,4,9-tetrahydroxanthen-1-one (CID 102124803) is 7-methoxy-9-(4-methylphenyl)sulfanyl-2,3,4,9-tetrahydroxanthen-1-one.
What is the SMILES notation for 7-methoxy-9-(4-methylphenyl)sulfanyl-2,3,4,9-tetrahydroxanthen-1-one?
The canonical SMILES for 7-methoxy-9-(4-methylphenyl)sulfanyl-2,3,4,9-tetrahydroxanthen-1-one is COc1ccc2c(c1)C(Sc1ccc(C)cc1)C1=C(CCCC1=O)O2.
What is the InChIKey of 7-methoxy-9-(4-methylphenyl)sulfanyl-2,3,4,9-tetrahydroxanthen-1-one?
The InChIKey is AHRUWWDUUYRTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O3S/c1-13-6-9-15(10-7-13)25-21-16-12-14(23-2)8-11-18(16)24-19-5-3-4-17(22)20(19)21/h6-12,21H,3-5H2,1-2H3.
What are the key properties of 7-methoxy-9-(4-methylphenyl)sulfanyl-2,3,4,9-tetrahydroxanthen-1-one?
7-methoxy-9-(4-methylphenyl)sulfanyl-2,3,4,9-tetrahydroxanthen-1-one has a molecular weight of 352.46 g/mol, XLogP of 5.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-9-(4-methylphenyl)sulfanyl-2,3,4,9-tetrahydroxanthen-1-one is sourced from PubChem (CID 102124803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).