2-[1-(3-bromophenyl)sulfanylpropan-2-yl]-4-hydroxy-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one

C23H25BrO3S — CID 118461460

IUPAC2-[1-(3-bromophenyl)sulfanylpropan-2-yl]-4-hydroxy-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one
SMILESCc1cc(C)c(C2=C(O)CC(C(C)CSc3cccc(Br)c3)OC2=O)c(C)c1
InChIInChI=1S/C23H25BrO3S/c1-13-8-14(2)21(15(3)9-13)22-19(25)11-20(27-23(22)26)16(4)12-28-18-7-5-6-17(24)10-18/h5-10,16,20,25H,11-12H2,1-4H3
InChIKeyWJNZPYDJUPPHAO-UHFFFAOYSA-N
MW461.42 g/mol
LogP6.39
Rot. Bonds5

About 2-[1-(3-bromophenyl)sulfanylpropan-2-yl]-4-hydroxy-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one

2-[1-(3-bromophenyl)sulfanylpropan-2-yl]-4-hydroxy-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one (PubChem CID 118461460) has the molecular formula C23H25BrO3S and a molecular weight of 461.42 g/mol. Its IUPAC name is 2-[1-(3-bromophenyl)sulfanylpropan-2-yl]-4-hydroxy-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name2-[1-(3-bromophenyl)sulfanylpropan-2-yl]-4-hydroxy-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one
PubChem CID118461460
Molecular FormulaC23H25BrO3S
Molecular Weight461.42 g/mol
Exact Mass460.07
IUPAC Name2-[1-(3-bromophenyl)sulfanylpropan-2-yl]-4-hydroxy-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one
SMILESCc1cc(C)c(C2=C(O)CC(C(C)CSc3cccc(Br)c3)OC2=O)c(C)c1
InChIInChI=1S/C23H25BrO3S/c1-13-8-14(2)21(15(3)9-13)22-19(25)11-20(27-23(22)26)16(4)12-28-18-7-5-6-17(24)10-18/h5-10,16,20,25H,11-12H2,1-4H3
InChIKeyWJNZPYDJUPPHAO-UHFFFAOYSA-N
XLogP6.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.42
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-hydroxy-2-[1-(2-methoxyphenyl)sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one
CID 118461453
4-hydroxy-2-[1-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one
CID 90196312
[6-oxo-2-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-4-yl] phenyl carbonate
CID 144636058
2-[1-(4-chlorophenyl)sulfanylpropan-2-yl]-4-hydroxy-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one;5-(2,6-diethyl-4-methylphenyl)-4-hydroxy-2-[2-(4-methylphenyl)sulfonylethyl]-2,3-dihydropyran-6-one;5-(2,6-diethyl-4-methylphenyl)-4-hydroxy-2-[1-[(5-methyl-2-pyridinyl)sulfonyl]propan-2-yl]-2,3-dihydropyran-6-one;bis(4-hydroxy-2-[1-(4-methylphenyl)sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one);4-hydroxy-2-(1-phenylsulfanylpropan-2-yl)-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one
CID 160991017
6-(1-phenylsulfanylpropan-2-yl)-3-(2,4,6-trimethylphenyl)oxane-2,4-dione
CID 123185010
1-(3-bromophenyl)sulfanyl-3-(2,4,6-trimethylphenyl)propan-2-ol
CID 66159990
1-(3-bromophenyl)sulfanyl-4-methylpentan-2-ol
CID 66159590
2-(3-bromophenyl)sulfanyl-1-(2,4-dimethylphenyl)ethanol
CID 66161169
6-[1-(2-bromophenyl)sulfanylpropan-2-yl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione
CID 123749569
3-hydroxy-2-(2-methoxy-4,6-dimethylphenyl)-5-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohex-2-en-1-one
CID 118443604
2-(3-bromophenyl)sulfanyl-1-(2,4-dimethylphenyl)ethanamine
CID 64634951
[5-(2,6-diethyl-4-methylphenyl)-2-[1-[(5-methyl-2-pyridinyl)sulfanyl]propan-2-yl]-6-oxo-2,3-dihydropyran-4-yl] ethyl carbonate
CID 118461398

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-bromophenyl)sulfanylpropan-2-yl]-4-hydroxy-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one?
The IUPAC name of 2-[1-(3-bromophenyl)sulfanylpropan-2-yl]-4-hydroxy-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one (CID 118461460) is 2-[1-(3-bromophenyl)sulfanylpropan-2-yl]-4-hydroxy-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one.
What is the SMILES notation for 2-[1-(3-bromophenyl)sulfanylpropan-2-yl]-4-hydroxy-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one?
The canonical SMILES for 2-[1-(3-bromophenyl)sulfanylpropan-2-yl]-4-hydroxy-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one is Cc1cc(C)c(C2=C(O)CC(C(C)CSc3cccc(Br)c3)OC2=O)c(C)c1.
What is the InChIKey of 2-[1-(3-bromophenyl)sulfanylpropan-2-yl]-4-hydroxy-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one?
The InChIKey is WJNZPYDJUPPHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrO3S/c1-13-8-14(2)21(15(3)9-13)22-19(25)11-20(27-23(22)26)16(4)12-28-18-7-5-6-17(24)10-18/h5-10,16,20,25H,11-12H2,1-4H3.
What are the key properties of 2-[1-(3-bromophenyl)sulfanylpropan-2-yl]-4-hydroxy-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one?
2-[1-(3-bromophenyl)sulfanylpropan-2-yl]-4-hydroxy-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one has a molecular weight of 461.42 g/mol, XLogP of 6.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-bromophenyl)sulfanylpropan-2-yl]-4-hydroxy-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one is sourced from PubChem (CID 118461460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).