1-(3-bromo-4-propan-2-ylsulfanylphenyl)ethanone

C11H13BrOS — CID 62911150

IUPAC1-(3-bromo-4-propan-2-ylsulfanylphenyl)ethanone
SMILESCC(=O)c1ccc(SC(C)C)c(Br)c1
InChIInChI=1S/C11H13BrOS/c1-7(2)14-11-5-4-9(8(3)13)6-10(11)12/h4-7H,1-3H3
InChIKeyRRYRPZOEHNEOHA-UHFFFAOYSA-N
MW273.20 g/mol
LogP4.15
Rot. Bonds3

About 1-(3-bromo-4-propan-2-ylsulfanylphenyl)ethanone

1-(3-bromo-4-propan-2-ylsulfanylphenyl)ethanone (PubChem CID 62911150) has the molecular formula C11H13BrOS and a molecular weight of 273.20 g/mol. Its IUPAC name is 1-(3-bromo-4-propan-2-ylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name1-(3-bromo-4-propan-2-ylsulfanylphenyl)ethanone
PubChem CID62911150
Molecular FormulaC11H13BrOS
Molecular Weight273.20 g/mol
Exact Mass271.99
IUPAC Name1-(3-bromo-4-propan-2-ylsulfanylphenyl)ethanone
SMILESCC(=O)c1ccc(SC(C)C)c(Br)c1
InChIInChI=1S/C11H13BrOS/c1-7(2)14-11-5-4-9(8(3)13)6-10(11)12/h4-7H,1-3H3
InChIKeyRRYRPZOEHNEOHA-UHFFFAOYSA-N
XLogP4.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.20
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-1-(3-bromo-4-propan-2-ylsulfanylphenyl)ethanone
CID 117465435
3-bromo-4-(3-methylbutan-2-ylsulfanyl)benzoic acid
CID 107757940
(1R)-1-(3-bromo-4-propan-2-ylsulfanylphenyl)ethanol
CID 78951403
1-(3-bromo-4-pyrimidin-4-ylsulfanylphenyl)ethanone
CID 63697289
1-[3-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanone
CID 55131692
1-[3-bromo-4-(2,5-dimethylpyrazol-3-yl)sulfanylphenyl]ethanone
CID 62913056
1-[4-(4-acetyl-2-bromophenyl)phenyl]ethanone
CID 20641223
1-[3-bromo-4-(dimethylamino)phenyl]ethanone
CID 62908287
1-[3-bromo-4-[butan-2-yl(ethyl)amino]phenyl]ethanone
CID 62907787
2-amino-2-(3-bromo-4-propan-2-ylsulfanylphenyl)ethanol
CID 117468737
2-amino-1-(3-bromo-4-propan-2-ylsulfanylphenyl)ethanol
CID 117468734
bis(4-propan-2-ylsulfanylphenyl)methanone
CID 134098559

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-propan-2-ylsulfanylphenyl)ethanone?
The IUPAC name of 1-(3-bromo-4-propan-2-ylsulfanylphenyl)ethanone (CID 62911150) is 1-(3-bromo-4-propan-2-ylsulfanylphenyl)ethanone.
What is the SMILES notation for 1-(3-bromo-4-propan-2-ylsulfanylphenyl)ethanone?
The canonical SMILES for 1-(3-bromo-4-propan-2-ylsulfanylphenyl)ethanone is CC(=O)c1ccc(SC(C)C)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-propan-2-ylsulfanylphenyl)ethanone?
The InChIKey is RRYRPZOEHNEOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrOS/c1-7(2)14-11-5-4-9(8(3)13)6-10(11)12/h4-7H,1-3H3.
What are the key properties of 1-(3-bromo-4-propan-2-ylsulfanylphenyl)ethanone?
1-(3-bromo-4-propan-2-ylsulfanylphenyl)ethanone has a molecular weight of 273.20 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-propan-2-ylsulfanylphenyl)ethanone is sourced from PubChem (CID 62911150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).