1-(2-bromophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)ethanone

C12H15BrO2S — CID 66138161

IUPAC1-(2-bromophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)ethanone
SMILESCC(CCO)SCC(=O)c1ccccc1Br
InChIInChI=1S/C12H15BrO2S/c1-9(6-7-14)16-8-12(15)10-4-2-3-5-11(10)13/h2-5,9,14H,6-8H2,1H3
InChIKeyFMVNJVXPFCFSHW-UHFFFAOYSA-N
MW303.22 g/mol
LogP3.14
Rot. Bonds6

About 1-(2-bromophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)ethanone

1-(2-bromophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)ethanone (PubChem CID 66138161) has the molecular formula C12H15BrO2S and a molecular weight of 303.22 g/mol. Its IUPAC name is 1-(2-bromophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(2-bromophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)ethanone
PubChem CID66138161
Molecular FormulaC12H15BrO2S
Molecular Weight303.22 g/mol
Exact Mass302.00
IUPAC Name1-(2-bromophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)ethanone
SMILESCC(CCO)SCC(=O)c1ccccc1Br
InChIInChI=1S/C12H15BrO2S/c1-9(6-7-14)16-8-12(15)10-4-2-3-5-11(10)13/h2-5,9,14H,6-8H2,1H3
InChIKeyFMVNJVXPFCFSHW-UHFFFAOYSA-N
XLogP3.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.22
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]benzamide
CID 66138378
1-(2-bromophenyl)-2-(3-methylbutylsulfanyl)ethanone
CID 107752836
1-(2-bromophenyl)-2-(2-methylpropylsulfanyl)ethanone
CID 43412759
2-chloro-N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]benzamide
CID 66137037
2-(4-hydroxybutan-2-ylsulfanyl)-1-(4-methoxyphenyl)ethanone
CID 66136822
2-bromo-1-(2-bromophenyl)ethanone
CID 2737522
4-amino-1-(2-bromophenyl)-3-methylbutan-1-one
CID 116916169
1-(2-bromophenyl)-2-(2,5-dimethylphenyl)sulfanylethanone
CID 43413718
1-(2-bromophenyl)-2-(4-tert-butylphenyl)sulfanylethanone
CID 43413563
2-(4-hydroxybutan-2-ylsulfanyl)-N-[1-(2-methylphenyl)ethyl]acetamide
CID 66135892
1-(2-bromophenyl)-3,3-dimethylbutan-1-one
CID 71135058
1-(2-bromophenyl)-2-methylpentan-1-one
CID 107891390

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)ethanone?
The IUPAC name of 1-(2-bromophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)ethanone (CID 66138161) is 1-(2-bromophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(2-bromophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)ethanone?
The canonical SMILES for 1-(2-bromophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)ethanone is CC(CCO)SCC(=O)c1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)ethanone?
The InChIKey is FMVNJVXPFCFSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2S/c1-9(6-7-14)16-8-12(15)10-4-2-3-5-11(10)13/h2-5,9,14H,6-8H2,1H3.
What are the key properties of 1-(2-bromophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)ethanone?
1-(2-bromophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)ethanone has a molecular weight of 303.22 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)ethanone is sourced from PubChem (CID 66138161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).