3-(3,4-dimethoxyphenyl)sulfanyl-1-(4-methoxyphenyl)-3-phenylpropan-1-one

C24H24O4S — CID 43834980

IUPAC3-(3,4-dimethoxyphenyl)sulfanyl-1-(4-methoxyphenyl)-3-phenylpropan-1-one
SMILESCOc1ccc(C(=O)CC(Sc2ccc(OC)c(OC)c2)c2ccccc2)cc1
InChIInChI=1S/C24H24O4S/c1-26-19-11-9-17(10-12-19)21(25)16-24(18-7-5-4-6-8-18)29-20-13-14-22(27-2)23(15-20)28-3/h4-15,24H,16H2,1-3H3
InChIKeySSAZZLSHPFFXTB-UHFFFAOYSA-N
MW408.52 g/mol
LogP5.82
Rot. Bonds9

About 3-(3,4-dimethoxyphenyl)sulfanyl-1-(4-methoxyphenyl)-3-phenylpropan-1-one

3-(3,4-dimethoxyphenyl)sulfanyl-1-(4-methoxyphenyl)-3-phenylpropan-1-one (PubChem CID 43834980) has the molecular formula C24H24O4S and a molecular weight of 408.52 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)sulfanyl-1-(4-methoxyphenyl)-3-phenylpropan-1-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)sulfanyl-1-(4-methoxyphenyl)-3-phenylpropan-1-one
PubChem CID43834980
Molecular FormulaC24H24O4S
Molecular Weight408.52 g/mol
Exact Mass408.14
IUPAC Name3-(3,4-dimethoxyphenyl)sulfanyl-1-(4-methoxyphenyl)-3-phenylpropan-1-one
SMILESCOc1ccc(C(=O)CC(Sc2ccc(OC)c(OC)c2)c2ccccc2)cc1
InChIInChI=1S/C24H24O4S/c1-26-19-11-9-17(10-12-19)21(25)16-24(18-7-5-4-6-8-18)29-20-13-14-22(27-2)23(15-20)28-3/h4-15,24H,16H2,1-3H3
InChIKeySSAZZLSHPFFXTB-UHFFFAOYSA-N
XLogP5.82
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.52
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)sulfanyl-1-phenylpropan-1-one
CID 27017702
1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-3-phenylpropan-1-one
CID 101439265
(3R)-1-(4-bromophenyl)-3-(2,5-dimethoxyphenyl)sulfanyl-3-phenylpropan-1-one
CID 27013514
(3R)-3-(4-chlorophenyl)-3-(2,5-dimethoxyphenyl)sulfanyl-1-phenylpropan-1-one
CID 40542764
3-benzylsulfanyl-1-(4-methoxyphenyl)-3-phenylpropan-1-one
CID 86240848
(3R)-3-(2-aminophenyl)sulfanyl-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 6962251
3-(hydroxymethylsulfanyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 66695276
(3S)-3-(4-chlorophenyl)sulfanyl-3-(4-methoxyphenyl)-1-pyridin-4-ylpropan-1-one
CID 1183330
(3R)-3-(2-aminophenyl)sulfanyl-3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)propan-1-one
CID 1212518
(3S)-3-(4-chlorophenyl)-3-(2,5-dimethoxyphenyl)sulfanyl-1-(4-methylphenyl)propan-1-one
CID 27046711
(3S)-3-(2-aminophenyl)sulfanyl-1-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propan-1-one
CID 27017485
(2S)-2-(4-methoxyphenyl)sulfanyl-1,4-diphenylbutane-1,4-dione
CID 1471338

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)sulfanyl-1-(4-methoxyphenyl)-3-phenylpropan-1-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)sulfanyl-1-(4-methoxyphenyl)-3-phenylpropan-1-one (CID 43834980) is 3-(3,4-dimethoxyphenyl)sulfanyl-1-(4-methoxyphenyl)-3-phenylpropan-1-one.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)sulfanyl-1-(4-methoxyphenyl)-3-phenylpropan-1-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)sulfanyl-1-(4-methoxyphenyl)-3-phenylpropan-1-one is COc1ccc(C(=O)CC(Sc2ccc(OC)c(OC)c2)c2ccccc2)cc1.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)sulfanyl-1-(4-methoxyphenyl)-3-phenylpropan-1-one?
The InChIKey is SSAZZLSHPFFXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O4S/c1-26-19-11-9-17(10-12-19)21(25)16-24(18-7-5-4-6-8-18)29-20-13-14-22(27-2)23(15-20)28-3/h4-15,24H,16H2,1-3H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)sulfanyl-1-(4-methoxyphenyl)-3-phenylpropan-1-one?
3-(3,4-dimethoxyphenyl)sulfanyl-1-(4-methoxyphenyl)-3-phenylpropan-1-one has a molecular weight of 408.52 g/mol, XLogP of 5.82, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)sulfanyl-1-(4-methoxyphenyl)-3-phenylpropan-1-one is sourced from PubChem (CID 43834980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).