(3R)-1-(4-bromophenyl)-3-(2,5-dimethoxyphenyl)sulfanyl-3-phenylpropan-1-one

C23H21BrO3S — CID 27013514

IUPAC(3R)-1-(4-bromophenyl)-3-(2,5-dimethoxyphenyl)sulfanyl-3-phenylpropan-1-one
SMILESCOc1ccc(OC)c(S[C@H](CC(=O)c2ccc(Br)cc2)c2ccccc2)c1
InChIInChI=1S/C23H21BrO3S/c1-26-19-12-13-21(27-2)23(14-19)28-22(17-6-4-3-5-7-17)15-20(25)16-8-10-18(24)11-9-16/h3-14,22H,15H2,1-2H3/t22-/m1/s1
InChIKeyYXQGCECIOHBTOW-JOCHJYFZSA-N
MW457.39 g/mol
LogP6.57
Rot. Bonds8

About (3R)-1-(4-bromophenyl)-3-(2,5-dimethoxyphenyl)sulfanyl-3-phenylpropan-1-one

(3R)-1-(4-bromophenyl)-3-(2,5-dimethoxyphenyl)sulfanyl-3-phenylpropan-1-one (PubChem CID 27013514) has the molecular formula C23H21BrO3S and a molecular weight of 457.39 g/mol. Its IUPAC name is (3R)-1-(4-bromophenyl)-3-(2,5-dimethoxyphenyl)sulfanyl-3-phenylpropan-1-one.

Molecular Properties

Compound Name(3R)-1-(4-bromophenyl)-3-(2,5-dimethoxyphenyl)sulfanyl-3-phenylpropan-1-one
PubChem CID27013514
Molecular FormulaC23H21BrO3S
Molecular Weight457.39 g/mol
Exact Mass456.04
IUPAC Name(3R)-1-(4-bromophenyl)-3-(2,5-dimethoxyphenyl)sulfanyl-3-phenylpropan-1-one
SMILESCOc1ccc(OC)c(S[C@H](CC(=O)c2ccc(Br)cc2)c2ccccc2)c1
InChIInChI=1S/C23H21BrO3S/c1-26-19-12-13-21(27-2)23(14-19)28-22(17-6-4-3-5-7-17)15-20(25)16-8-10-18(24)11-9-16/h3-14,22H,15H2,1-2H3/t22-/m1/s1
InChIKeyYXQGCECIOHBTOW-JOCHJYFZSA-N
XLogP6.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.39
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-(4-chlorophenyl)-3-(2,5-dimethoxyphenyl)sulfanyl-1-phenylpropan-1-one
CID 40542764
3-(3,4-dimethoxyphenyl)sulfanyl-1-(4-methoxyphenyl)-3-phenylpropan-1-one
CID 43834980
(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
1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-3-phenylpropan-1-one
CID 101439265
(3R)-3-(2-aminophenyl)sulfanyl-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 6962251
3-benzylsulfanyl-1-(4-methoxyphenyl)-3-phenylpropan-1-one
CID 86240848
(3S)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)sulfanyl-1-phenylpropan-1-one
CID 27017702
3-(hydroxymethylsulfanyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 66695276
1-(4-bromophenyl)-3-phenylbutan-1-one
CID 143974800
3-amino-3-(2,5-dimethoxyphenyl)sulfanylpropanoic acid
CID 117034749
S-[1-(4-bromophenyl)-3-oxo-3-phenylpropyl] ethanethioate
CID 54590097

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-bromophenyl)-3-(2,5-dimethoxyphenyl)sulfanyl-3-phenylpropan-1-one?
The IUPAC name of (3R)-1-(4-bromophenyl)-3-(2,5-dimethoxyphenyl)sulfanyl-3-phenylpropan-1-one (CID 27013514) is (3R)-1-(4-bromophenyl)-3-(2,5-dimethoxyphenyl)sulfanyl-3-phenylpropan-1-one.
What is the SMILES notation for (3R)-1-(4-bromophenyl)-3-(2,5-dimethoxyphenyl)sulfanyl-3-phenylpropan-1-one?
The canonical SMILES for (3R)-1-(4-bromophenyl)-3-(2,5-dimethoxyphenyl)sulfanyl-3-phenylpropan-1-one is COc1ccc(OC)c(S[C@H](CC(=O)c2ccc(Br)cc2)c2ccccc2)c1.
What is the InChIKey of (3R)-1-(4-bromophenyl)-3-(2,5-dimethoxyphenyl)sulfanyl-3-phenylpropan-1-one?
The InChIKey is YXQGCECIOHBTOW-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H21BrO3S/c1-26-19-12-13-21(27-2)23(14-19)28-22(17-6-4-3-5-7-17)15-20(25)16-8-10-18(24)11-9-16/h3-14,22H,15H2,1-2H3/t22-/m1/s1.
What are the key properties of (3R)-1-(4-bromophenyl)-3-(2,5-dimethoxyphenyl)sulfanyl-3-phenylpropan-1-one?
(3R)-1-(4-bromophenyl)-3-(2,5-dimethoxyphenyl)sulfanyl-3-phenylpropan-1-one has a molecular weight of 457.39 g/mol, XLogP of 6.57, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-bromophenyl)-3-(2,5-dimethoxyphenyl)sulfanyl-3-phenylpropan-1-one is sourced from PubChem (CID 27013514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).