1-(4-bromophenyl)-2-tert-butylsulfinylpropan-1-one

C13H17BrO2S — CID 64640875

IUPAC1-(4-bromophenyl)-2-tert-butylsulfinylpropan-1-one
SMILESCC(C(=O)c1ccc(Br)cc1)S(=O)C(C)(C)C
InChIInChI=1S/C13H17BrO2S/c1-9(17(16)13(2,3)4)12(15)10-5-7-11(14)8-6-10/h5-9H,1-4H3
InChIKeyHNDVTUNAWJIPPB-UHFFFAOYSA-N
MW317.25 g/mol
LogP3.57
Rot. Bonds3

About 1-(4-bromophenyl)-2-tert-butylsulfinylpropan-1-one

1-(4-bromophenyl)-2-tert-butylsulfinylpropan-1-one (PubChem CID 64640875) has the molecular formula C13H17BrO2S and a molecular weight of 317.25 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-tert-butylsulfinylpropan-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-tert-butylsulfinylpropan-1-one
PubChem CID64640875
Molecular FormulaC13H17BrO2S
Molecular Weight317.25 g/mol
Exact Mass316.01
IUPAC Name1-(4-bromophenyl)-2-tert-butylsulfinylpropan-1-one
SMILESCC(C(=O)c1ccc(Br)cc1)S(=O)C(C)(C)C
InChIInChI=1S/C13H17BrO2S/c1-9(17(16)13(2,3)4)12(15)10-5-7-11(14)8-6-10/h5-9H,1-4H3
InChIKeyHNDVTUNAWJIPPB-UHFFFAOYSA-N
XLogP3.57
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-tert-butylsulfinyl-1-(4-fluorophenyl)propan-1-one
CID 64638472
1-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxy]propan-1-one
CID 43800354
1-(4-bromophenyl)-2-(tert-butylamino)propan-1-one
CID 44542509
1-(4-bromophenyl)-2-[3,3-dimethylbutan-2-yl(methyl)amino]propan-1-one
CID 55010736
1-(4-bromophenyl)-2,3-dimethyl-3-nitrobutan-1-one
CID 121015009
1-(4-bromophenyl)-2-(2,5-dimethylphenyl)sulfinylpropan-1-one
CID 64637250
2,2,2-tribromo-1-(4-bromophenyl)ethanone
CID 13089840
3-(4-bromophenyl)-2-methyl-3-oxopropanenitrile
CID 11264891
1-(4-bromophenyl)-2-propan-2-ylsulfanylpropan-1-one
CID 60884961
4-(4-bromophenyl)-2-methyl-1-phenylbutane-1,4-dione
CID 173018498
(2S)-1-(4-bromophenyl)-2-ethylsulfonylpropan-1-one
CID 124508240
2-bromo-1-(4-bromophenyl)-3-(4-methylphenyl)propane-1,3-dione
CID 131954877

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-tert-butylsulfinylpropan-1-one?
The IUPAC name of 1-(4-bromophenyl)-2-tert-butylsulfinylpropan-1-one (CID 64640875) is 1-(4-bromophenyl)-2-tert-butylsulfinylpropan-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-2-tert-butylsulfinylpropan-1-one?
The canonical SMILES for 1-(4-bromophenyl)-2-tert-butylsulfinylpropan-1-one is CC(C(=O)c1ccc(Br)cc1)S(=O)C(C)(C)C.
What is the InChIKey of 1-(4-bromophenyl)-2-tert-butylsulfinylpropan-1-one?
The InChIKey is HNDVTUNAWJIPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO2S/c1-9(17(16)13(2,3)4)12(15)10-5-7-11(14)8-6-10/h5-9H,1-4H3.
What are the key properties of 1-(4-bromophenyl)-2-tert-butylsulfinylpropan-1-one?
1-(4-bromophenyl)-2-tert-butylsulfinylpropan-1-one has a molecular weight of 317.25 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-tert-butylsulfinylpropan-1-one is sourced from PubChem (CID 64640875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).