(2S)-2-(4-methoxyphenyl)sulfanyl-1,4-diphenylbutane-1,4-dione

C23H20O3S — CID 1471338

IUPAC(2S)-2-(4-methoxyphenyl)sulfanyl-1,4-diphenylbutane-1,4-dione
SMILESCOc1ccc(S[C@@H](CC(=O)c2ccccc2)C(=O)c2ccccc2)cc1
InChIInChI=1S/C23H20O3S/c1-26-19-12-14-20(15-13-19)27-22(23(25)18-10-6-3-7-11-18)16-21(24)17-8-4-2-5-9-17/h2-15,22H,16H2,1H3/t22-/m0/s1
InChIKeyPGERDLAADWXOMB-QFIPXVFZSA-N
MW376.48 g/mol
LogP5.31
Rot. Bonds8

About (2S)-2-(4-methoxyphenyl)sulfanyl-1,4-diphenylbutane-1,4-dione

(2S)-2-(4-methoxyphenyl)sulfanyl-1,4-diphenylbutane-1,4-dione (PubChem CID 1471338) has the molecular formula C23H20O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is (2S)-2-(4-methoxyphenyl)sulfanyl-1,4-diphenylbutane-1,4-dione.

Molecular Properties

Compound Name(2S)-2-(4-methoxyphenyl)sulfanyl-1,4-diphenylbutane-1,4-dione
PubChem CID1471338
Molecular FormulaC23H20O3S
Molecular Weight376.48 g/mol
Exact Mass376.11
IUPAC Name(2S)-2-(4-methoxyphenyl)sulfanyl-1,4-diphenylbutane-1,4-dione
SMILESCOc1ccc(S[C@@H](CC(=O)c2ccccc2)C(=O)c2ccccc2)cc1
InChIInChI=1S/C23H20O3S/c1-26-19-12-14-20(15-13-19)27-22(23(25)18-10-6-3-7-11-18)16-21(24)17-8-4-2-5-9-17/h2-15,22H,16H2,1H3/t22-/m0/s1
InChIKeyPGERDLAADWXOMB-QFIPXVFZSA-N
XLogP5.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.48
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-3-phenylpropan-1-one
CID 101439265
ethyl 2-(4-chlorophenyl)sulfanyl-4-oxo-4-phenylbutanoate
CID 10337847
(3R)-3-(4-methoxyphenyl)-1-phenylpentane-1,4-dione
CID 23661145
3-(hydroxyamino)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 15639389
3-(hydroxymethylsulfanyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 66695276
4,4,4-trifluoro-3-(4-methoxyphenyl)-1-phenylbutan-1-one
CID 71421950
1-(4-methoxyphenyl)-2-methyl-5-phenylpentane-1,3,5-trione
CID 19847704
(2S)-2-benzyl-4-(4-methoxyphenyl)-4-oxobutanoic acid;(2R)-2-benzyl-4-(4-methoxyphenyl)-4-oxobutanoic acid
CID 157441521
3-(3,4-dimethoxyphenyl)sulfanyl-1-(4-methoxyphenyl)-3-phenylpropan-1-one
CID 43834980
S-[1-(4-methoxyphenyl)-1-oxopentan-2-yl] benzenecarbothioate
CID 86099043
(3R)-3-(2-aminophenyl)sulfanyl-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 6962251
2-ethyl-1-(4-methoxyphenyl)-3-phenylpropane-1,3-dione
CID 102585480

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methoxyphenyl)sulfanyl-1,4-diphenylbutane-1,4-dione?
The IUPAC name of (2S)-2-(4-methoxyphenyl)sulfanyl-1,4-diphenylbutane-1,4-dione (CID 1471338) is (2S)-2-(4-methoxyphenyl)sulfanyl-1,4-diphenylbutane-1,4-dione.
What is the SMILES notation for (2S)-2-(4-methoxyphenyl)sulfanyl-1,4-diphenylbutane-1,4-dione?
The canonical SMILES for (2S)-2-(4-methoxyphenyl)sulfanyl-1,4-diphenylbutane-1,4-dione is COc1ccc(S[C@@H](CC(=O)c2ccccc2)C(=O)c2ccccc2)cc1.
What is the InChIKey of (2S)-2-(4-methoxyphenyl)sulfanyl-1,4-diphenylbutane-1,4-dione?
The InChIKey is PGERDLAADWXOMB-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H20O3S/c1-26-19-12-14-20(15-13-19)27-22(23(25)18-10-6-3-7-11-18)16-21(24)17-8-4-2-5-9-17/h2-15,22H,16H2,1H3/t22-/m0/s1.
What are the key properties of (2S)-2-(4-methoxyphenyl)sulfanyl-1,4-diphenylbutane-1,4-dione?
(2S)-2-(4-methoxyphenyl)sulfanyl-1,4-diphenylbutane-1,4-dione has a molecular weight of 376.48 g/mol, XLogP of 5.31, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methoxyphenyl)sulfanyl-1,4-diphenylbutane-1,4-dione is sourced from PubChem (CID 1471338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).