1-(4-bromophenyl)-2-propan-2-ylsulfanylpropan-1-one

C12H15BrOS — CID 60884961

IUPAC1-(4-bromophenyl)-2-propan-2-ylsulfanylpropan-1-one
SMILESCC(C)SC(C)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H15BrOS/c1-8(2)15-9(3)12(14)10-4-6-11(13)7-5-10/h4-9H,1-3H3
InChIKeyUTDSTEXHXRMGQI-UHFFFAOYSA-N
MW287.22 g/mol
LogP4.16
Rot. Bonds4

About 1-(4-bromophenyl)-2-propan-2-ylsulfanylpropan-1-one

1-(4-bromophenyl)-2-propan-2-ylsulfanylpropan-1-one (PubChem CID 60884961) has the molecular formula C12H15BrOS and a molecular weight of 287.22 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-propan-2-ylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-propan-2-ylsulfanylpropan-1-one
PubChem CID60884961
Molecular FormulaC12H15BrOS
Molecular Weight287.22 g/mol
Exact Mass286.00
IUPAC Name1-(4-bromophenyl)-2-propan-2-ylsulfanylpropan-1-one
SMILESCC(C)SC(C)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H15BrOS/c1-8(2)15-9(3)12(14)10-4-6-11(13)7-5-10/h4-9H,1-3H3
InChIKeyUTDSTEXHXRMGQI-UHFFFAOYSA-N
XLogP4.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.22
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-phenyl-2-propan-2-ylsulfanylpropan-1-one
CID 60885385
1-(4-bromophenyl)-2-cyclohexylsulfanylpropan-1-one
CID 60644033
1-(4-bromophenyl)-2-(oxetan-3-ylsulfanyl)propan-1-one
CID 79326421
3-(4-bromophenyl)-2-methyl-3-oxopropanenitrile
CID 11264891
1-(4-bromophenyl)-2-tert-butylsulfinylpropan-1-one
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1-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one
CID 43412578
2-butan-2-ylsulfanyl-1-(4-chlorophenyl)propan-1-one
CID 43412517
(2R)-1-(4-bromophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one
CID 40529347
1-(4-bromophenyl)-2,3-dimethyl-3-nitrobutan-1-one
CID 121015009
1-(4-bromophenyl)-2-(tert-butylamino)propan-1-one
CID 44542509
1-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxy]propan-1-one
CID 43800354
(2S)-1-(4-bromophenyl)-2-ethylsulfonylpropan-1-one
CID 124508240

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-propan-2-ylsulfanylpropan-1-one?
The IUPAC name of 1-(4-bromophenyl)-2-propan-2-ylsulfanylpropan-1-one (CID 60884961) is 1-(4-bromophenyl)-2-propan-2-ylsulfanylpropan-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-2-propan-2-ylsulfanylpropan-1-one?
The canonical SMILES for 1-(4-bromophenyl)-2-propan-2-ylsulfanylpropan-1-one is CC(C)SC(C)C(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-propan-2-ylsulfanylpropan-1-one?
The InChIKey is UTDSTEXHXRMGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrOS/c1-8(2)15-9(3)12(14)10-4-6-11(13)7-5-10/h4-9H,1-3H3.
What are the key properties of 1-(4-bromophenyl)-2-propan-2-ylsulfanylpropan-1-one?
1-(4-bromophenyl)-2-propan-2-ylsulfanylpropan-1-one has a molecular weight of 287.22 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-propan-2-ylsulfanylpropan-1-one is sourced from PubChem (CID 60884961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).