3-bromo-1-(4-propan-2-ylsulfanylphenyl)propane-1,2-dione

C12H13BrO2S — CID 116822764

IUPAC3-bromo-1-(4-propan-2-ylsulfanylphenyl)propane-1,2-dione
SMILESCC(C)Sc1ccc(C(=O)C(=O)CBr)cc1
InChIInChI=1S/C12H13BrO2S/c1-8(2)16-10-5-3-9(4-6-10)12(15)11(14)7-13/h3-6,8H,7H2,1-2H3
InChIKeyKFTDVVBTXITCCH-UHFFFAOYSA-N
MW301.21 g/mol
LogP3.33
Rot. Bonds5

About 3-bromo-1-(4-propan-2-ylsulfanylphenyl)propane-1,2-dione

3-bromo-1-(4-propan-2-ylsulfanylphenyl)propane-1,2-dione (PubChem CID 116822764) has the molecular formula C12H13BrO2S and a molecular weight of 301.21 g/mol. Its IUPAC name is 3-bromo-1-(4-propan-2-ylsulfanylphenyl)propane-1,2-dione.

Molecular Properties

Compound Name3-bromo-1-(4-propan-2-ylsulfanylphenyl)propane-1,2-dione
PubChem CID116822764
Molecular FormulaC12H13BrO2S
Molecular Weight301.21 g/mol
Exact Mass299.98
IUPAC Name3-bromo-1-(4-propan-2-ylsulfanylphenyl)propane-1,2-dione
SMILESCC(C)Sc1ccc(C(=O)C(=O)CBr)cc1
InChIInChI=1S/C12H13BrO2S/c1-8(2)16-10-5-3-9(4-6-10)12(15)11(14)7-13/h3-6,8H,7H2,1-2H3
InChIKeyKFTDVVBTXITCCH-UHFFFAOYSA-N
XLogP3.33
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.21
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-bromo-1-(4-propan-2-ylphenyl)propane-1,2-dione
CID 82134238
bis(4-propan-2-ylsulfanylphenyl)methanone
CID 134098559
2-(methylamino)-1-(4-propan-2-ylsulfanylphenyl)ethanone
CID 96672644
1-(4-propan-2-ylsulfanylphenyl)pentan-1-one
CID 82164783
2-(4-propan-2-ylsulfanylphenyl)propanoate
CID 78422660
2-(4-propan-2-ylsulfanylphenyl)butanoic acid
CID 16640883
3-methyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]butan-1-one
CID 110800909
[1-(aminomethyl)cyclopropyl]-(4-propan-2-ylsulfanylphenyl)methanone
CID 116921275
1-[4-[4-(2-oxobutanoyl)phenyl]sulfanylphenyl]butane-1,2-dione
CID 150765357
naphthalen-1-yl-(4-propan-2-ylsulfanylphenyl)methanone
CID 11197546
4-acetamido-N-(4-propan-2-ylsulfanylphenyl)benzamide
CID 110793142
3-bromo-1-(4-fluoro-3-methylphenyl)propane-1,2-dione
CID 82132574

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(4-propan-2-ylsulfanylphenyl)propane-1,2-dione?
The IUPAC name of 3-bromo-1-(4-propan-2-ylsulfanylphenyl)propane-1,2-dione (CID 116822764) is 3-bromo-1-(4-propan-2-ylsulfanylphenyl)propane-1,2-dione.
What is the SMILES notation for 3-bromo-1-(4-propan-2-ylsulfanylphenyl)propane-1,2-dione?
The canonical SMILES for 3-bromo-1-(4-propan-2-ylsulfanylphenyl)propane-1,2-dione is CC(C)Sc1ccc(C(=O)C(=O)CBr)cc1.
What is the InChIKey of 3-bromo-1-(4-propan-2-ylsulfanylphenyl)propane-1,2-dione?
The InChIKey is KFTDVVBTXITCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO2S/c1-8(2)16-10-5-3-9(4-6-10)12(15)11(14)7-13/h3-6,8H,7H2,1-2H3.
What are the key properties of 3-bromo-1-(4-propan-2-ylsulfanylphenyl)propane-1,2-dione?
3-bromo-1-(4-propan-2-ylsulfanylphenyl)propane-1,2-dione has a molecular weight of 301.21 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(4-propan-2-ylsulfanylphenyl)propane-1,2-dione is sourced from PubChem (CID 116822764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).