(2S)-1-(3-methoxyphenyl)-2-(9H-thioxanthen-9-yl)butane-1,3-dione

C24H20O3S — CID 92651926

IUPAC(2S)-1-(3-methoxyphenyl)-2-(9H-thioxanthen-9-yl)butane-1,3-dione
SMILESCOc1cccc(C(=O)[C@H](C(C)=O)C2c3ccccc3Sc3ccccc32)c1
InChIInChI=1S/C24H20O3S/c1-15(25)22(24(26)16-8-7-9-17(14-16)27-2)23-18-10-3-5-12-20(18)28-21-13-6-4-11-19(21)23/h3-14,22-23H,1-2H3/t22-/m1/s1
InChIKeyQPQFRZCRHSFHHE-JOCHJYFZSA-N
MW388.49 g/mol
LogP5.38
Rot. Bonds5

About (2S)-1-(3-methoxyphenyl)-2-(9H-thioxanthen-9-yl)butane-1,3-dione

(2S)-1-(3-methoxyphenyl)-2-(9H-thioxanthen-9-yl)butane-1,3-dione (PubChem CID 92651926) has the molecular formula C24H20O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is (2S)-1-(3-methoxyphenyl)-2-(9H-thioxanthen-9-yl)butane-1,3-dione.

Molecular Properties

Compound Name(2S)-1-(3-methoxyphenyl)-2-(9H-thioxanthen-9-yl)butane-1,3-dione
PubChem CID92651926
Molecular FormulaC24H20O3S
Molecular Weight388.49 g/mol
Exact Mass388.11
IUPAC Name(2S)-1-(3-methoxyphenyl)-2-(9H-thioxanthen-9-yl)butane-1,3-dione
SMILESCOc1cccc(C(=O)[C@H](C(C)=O)C2c3ccccc3Sc3ccccc32)c1
InChIInChI=1S/C24H20O3S/c1-15(25)22(24(26)16-8-7-9-17(14-16)27-2)23-18-10-3-5-12-20(18)28-21-13-6-4-11-19(21)23/h3-14,22-23H,1-2H3/t22-/m1/s1
InChIKeyQPQFRZCRHSFHHE-JOCHJYFZSA-N
XLogP5.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.49
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(9R)-2-chloro-9H-xanthen-9-yl]-1-(3-methoxyphenyl)butane-1,3-dione
CID 98154354
2,2-difluoro-1-(3-methoxyphenyl)ethanone
CID 91636166
2-methoxy-1,3-bis(3-methoxyphenyl)propane-1,3-dione
CID 139919860
2-chloro-1-(3-methoxyphenyl)propan-1-one
CID 45080933
cyclopropyl-(3-methoxyphenyl)methanone
CID 12634433
2-amino-1-(3-methoxyphenyl)-3,3-dimethylbutan-1-one
CID 116611446
(2-oxo-2-phenothiazin-10-ylethyl) 3-methoxybenzoate
CID 8009407
3-(3-methoxyphenyl)-2-(methylamino)-3-oxopropanoic acid
CID 116924251
(2R,3R)-2-hydroxy-3-methoxy-1-(3-methoxyphenyl)-3-phenylpropan-1-one
CID 122377708
sodium;(3-methoxyphenyl)-phenylmethanone;hydroxide
CID 18779399
cycloheptyl-(3-methoxyphenyl)methanone
CID 65399617
2-methoxy-1-(3-methoxyphenyl)pentan-1-one
CID 116708051

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-methoxyphenyl)-2-(9H-thioxanthen-9-yl)butane-1,3-dione?
The IUPAC name of (2S)-1-(3-methoxyphenyl)-2-(9H-thioxanthen-9-yl)butane-1,3-dione (CID 92651926) is (2S)-1-(3-methoxyphenyl)-2-(9H-thioxanthen-9-yl)butane-1,3-dione.
What is the SMILES notation for (2S)-1-(3-methoxyphenyl)-2-(9H-thioxanthen-9-yl)butane-1,3-dione?
The canonical SMILES for (2S)-1-(3-methoxyphenyl)-2-(9H-thioxanthen-9-yl)butane-1,3-dione is COc1cccc(C(=O)[C@H](C(C)=O)C2c3ccccc3Sc3ccccc32)c1.
What is the InChIKey of (2S)-1-(3-methoxyphenyl)-2-(9H-thioxanthen-9-yl)butane-1,3-dione?
The InChIKey is QPQFRZCRHSFHHE-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H20O3S/c1-15(25)22(24(26)16-8-7-9-17(14-16)27-2)23-18-10-3-5-12-20(18)28-21-13-6-4-11-19(21)23/h3-14,22-23H,1-2H3/t22-/m1/s1.
What are the key properties of (2S)-1-(3-methoxyphenyl)-2-(9H-thioxanthen-9-yl)butane-1,3-dione?
(2S)-1-(3-methoxyphenyl)-2-(9H-thioxanthen-9-yl)butane-1,3-dione has a molecular weight of 388.49 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-methoxyphenyl)-2-(9H-thioxanthen-9-yl)butane-1,3-dione is sourced from PubChem (CID 92651926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).