[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate

C19H19BrO3S — CID 7354748

IUPAC[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate
SMILESCc1ccc(SCC(=O)O[C@H](C)C(=O)c2ccc(Br)cc2)c(C)c1
InChIInChI=1S/C19H19BrO3S/c1-12-4-9-17(13(2)10-12)24-11-18(21)23-14(3)19(22)15-5-7-16(20)8-6-15/h4-10,14H,11H2,1-3H3/t14-/m1/s1
InChIKeyARXQSSGWKWCAPB-CQSZACIVSA-N
MW407.33 g/mol
LogP4.97
Rot. Bonds6

About [(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate

[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate (PubChem CID 7354748) has the molecular formula C19H19BrO3S and a molecular weight of 407.33 g/mol. Its IUPAC name is [(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate
PubChem CID7354748
Molecular FormulaC19H19BrO3S
Molecular Weight407.33 g/mol
Exact Mass406.02
IUPAC Name[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate
SMILESCc1ccc(SCC(=O)O[C@H](C)C(=O)c2ccc(Br)cc2)c(C)c1
InChIInChI=1S/C19H19BrO3S/c1-12-4-9-17(13(2)10-12)24-11-18(21)23-14(3)19(22)15-5-7-16(20)8-6-15/h4-10,14H,11H2,1-3H3/t14-/m1/s1
InChIKeyARXQSSGWKWCAPB-CQSZACIVSA-N
XLogP4.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.33
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 8886863
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 8977161
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-[(4-bromobenzoyl)amino]propanoate
CID 8574552
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-[(4-bromobenzoyl)amino]propanoate
CID 8574554
methyl 5-[(2S)-2-[2-(2,4-dimethylphenyl)sulfanylacetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7354797
[2-(4-bromophenyl)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 2343386
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 7352842
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 7566975
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 8976989
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 8976996
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 55405137
[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate
CID 7779465

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate?
The IUPAC name of [(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate (CID 7354748) is [(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate.
What is the SMILES notation for [(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate?
The canonical SMILES for [(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate is Cc1ccc(SCC(=O)O[C@H](C)C(=O)c2ccc(Br)cc2)c(C)c1.
What is the InChIKey of [(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate?
The InChIKey is ARXQSSGWKWCAPB-CQSZACIVSA-N. The full InChI is InChI=1S/C19H19BrO3S/c1-12-4-9-17(13(2)10-12)24-11-18(21)23-14(3)19(22)15-5-7-16(20)8-6-15/h4-10,14H,11H2,1-3H3/t14-/m1/s1.
What are the key properties of [(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate?
[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate has a molecular weight of 407.33 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate is sourced from PubChem (CID 7354748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).