6-[1-(2-bromophenyl)sulfanylpropan-2-yl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione

C23H25BrO3S — CID 123749569

IUPAC6-[1-(2-bromophenyl)sulfanylpropan-2-yl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione
SMILESCc1cc(C)c(C2C(=O)CC(C(C)CSc3ccccc3Br)OC2=O)c(C)c1
InChIInChI=1S/C23H25BrO3S/c1-13-9-14(2)21(15(3)10-13)22-18(25)11-19(27-23(22)26)16(4)12-28-20-8-6-5-7-17(20)24/h5-10,16,19,22H,11-12H2,1-4H3
InChIKeyYOEVYCIRXHAAFI-UHFFFAOYSA-N
MW461.42 g/mol
LogP5.77
Rot. Bonds5

About 6-[1-(2-bromophenyl)sulfanylpropan-2-yl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione

6-[1-(2-bromophenyl)sulfanylpropan-2-yl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione (PubChem CID 123749569) has the molecular formula C23H25BrO3S and a molecular weight of 461.42 g/mol. Its IUPAC name is 6-[1-(2-bromophenyl)sulfanylpropan-2-yl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione.

Molecular Properties

Compound Name6-[1-(2-bromophenyl)sulfanylpropan-2-yl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione
PubChem CID123749569
Molecular FormulaC23H25BrO3S
Molecular Weight461.42 g/mol
Exact Mass460.07
IUPAC Name6-[1-(2-bromophenyl)sulfanylpropan-2-yl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione
SMILESCc1cc(C)c(C2C(=O)CC(C(C)CSc3ccccc3Br)OC2=O)c(C)c1
InChIInChI=1S/C23H25BrO3S/c1-13-9-14(2)21(15(3)10-13)22-18(25)11-19(27-23(22)26)16(4)12-28-20-8-6-5-7-17(20)24/h5-10,16,19,22H,11-12H2,1-4H3
InChIKeyYOEVYCIRXHAAFI-UHFFFAOYSA-N
XLogP5.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.42
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(2-bromophenyl)sulfanylpropan-2-yl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione?
The IUPAC name of 6-[1-(2-bromophenyl)sulfanylpropan-2-yl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione (CID 123749569) is 6-[1-(2-bromophenyl)sulfanylpropan-2-yl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione.
What is the SMILES notation for 6-[1-(2-bromophenyl)sulfanylpropan-2-yl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione?
The canonical SMILES for 6-[1-(2-bromophenyl)sulfanylpropan-2-yl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione is Cc1cc(C)c(C2C(=O)CC(C(C)CSc3ccccc3Br)OC2=O)c(C)c1.
What is the InChIKey of 6-[1-(2-bromophenyl)sulfanylpropan-2-yl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione?
The InChIKey is YOEVYCIRXHAAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrO3S/c1-13-9-14(2)21(15(3)10-13)22-18(25)11-19(27-23(22)26)16(4)12-28-20-8-6-5-7-17(20)24/h5-10,16,19,22H,11-12H2,1-4H3.
What are the key properties of 6-[1-(2-bromophenyl)sulfanylpropan-2-yl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione?
6-[1-(2-bromophenyl)sulfanylpropan-2-yl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione has a molecular weight of 461.42 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2-bromophenyl)sulfanylpropan-2-yl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione is sourced from PubChem (CID 123749569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).