3-bromo-1-tert-butylsulfinylbutan-2-one

C8H15BrO2S — CID 72790105

IUPAC3-bromo-1-tert-butylsulfinylbutan-2-one
SMILESCC(Br)C(=O)CS(=O)C(C)(C)C
InChIInChI=1S/C8H15BrO2S/c1-6(9)7(10)5-12(11)8(2,3)4/h6H,5H2,1-4H3
InChIKeyAYEXZWBWFMDTKJ-UHFFFAOYSA-N
MW255.18 g/mol
LogP1.89
Rot. Bonds3

About 3-bromo-1-tert-butylsulfinylbutan-2-one

3-bromo-1-tert-butylsulfinylbutan-2-one (PubChem CID 72790105) has the molecular formula C8H15BrO2S and a molecular weight of 255.18 g/mol. Its IUPAC name is 3-bromo-1-tert-butylsulfinylbutan-2-one.

Molecular Properties

Compound Name3-bromo-1-tert-butylsulfinylbutan-2-one
PubChem CID72790105
Molecular FormulaC8H15BrO2S
Molecular Weight255.18 g/mol
Exact Mass254.00
IUPAC Name3-bromo-1-tert-butylsulfinylbutan-2-one
SMILESCC(Br)C(=O)CS(=O)C(C)(C)C
InChIInChI=1S/C8H15BrO2S/c1-6(9)7(10)5-12(11)8(2,3)4/h6H,5H2,1-4H3
InChIKeyAYEXZWBWFMDTKJ-UHFFFAOYSA-N
XLogP1.89
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.18
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(3R,4S)-1-[(R)-tert-butylsulfinyl]-4-hydroxy-3,6-dimethylheptan-2-one
CID 11550689
1,3-dibromo-4,4-dimethylpentan-2-one
CID 53440208
(3R,4R)-4-anilino-1-tert-butylsulfinyl-4-(4-chlorophenyl)-3-methylbutan-2-one
CID 102167728
2-tert-butylsulfinylpropanoic acid
CID 61301967
(2R,4S)-2,4-dibromopentan-3-one
CID 7567036
(2S)-2-bromopropanoic acid
CID 642232
N-(2-tert-butylsulfinylethyl)-2-(methanesulfonamido)-3-methylbutanamide
CID 75420687
2,7-dibromo-4-(2-bromopropanoyl)-4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]octane-3,6-dione
CID 22335852
5,5-dibromo-2-methylhexan-3-one
CID 88577615
tert-butyl (2S)-2-bromopropanoate
CID 12882378
2-tert-butylsulfinyl-1-(2,4-dimethylphenyl)ethanone
CID 64639475
1-tert-butylsulfinyl-3-(2-fluorophenyl)propan-2-one
CID 64638868

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-tert-butylsulfinylbutan-2-one?
The IUPAC name of 3-bromo-1-tert-butylsulfinylbutan-2-one (CID 72790105) is 3-bromo-1-tert-butylsulfinylbutan-2-one.
What is the SMILES notation for 3-bromo-1-tert-butylsulfinylbutan-2-one?
The canonical SMILES for 3-bromo-1-tert-butylsulfinylbutan-2-one is CC(Br)C(=O)CS(=O)C(C)(C)C.
What is the InChIKey of 3-bromo-1-tert-butylsulfinylbutan-2-one?
The InChIKey is AYEXZWBWFMDTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BrO2S/c1-6(9)7(10)5-12(11)8(2,3)4/h6H,5H2,1-4H3.
What are the key properties of 3-bromo-1-tert-butylsulfinylbutan-2-one?
3-bromo-1-tert-butylsulfinylbutan-2-one has a molecular weight of 255.18 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-tert-butylsulfinylbutan-2-one is sourced from PubChem (CID 72790105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).