1-(3-bromothiophen-2-yl)-2-(3-methylphenoxy)ethanone

C13H11BrO2S — CID 43799889

IUPAC1-(3-bromothiophen-2-yl)-2-(3-methylphenoxy)ethanone
SMILESCc1cccc(OCC(=O)c2sccc2Br)c1
InChIInChI=1S/C13H11BrO2S/c1-9-3-2-4-10(7-9)16-8-12(15)13-11(14)5-6-17-13/h2-7H,8H2,1H3
InChIKeyZOPINKKRIHTPRB-UHFFFAOYSA-N
MW311.20 g/mol
LogP4.08
Rot. Bonds4

About 1-(3-bromothiophen-2-yl)-2-(3-methylphenoxy)ethanone

1-(3-bromothiophen-2-yl)-2-(3-methylphenoxy)ethanone (PubChem CID 43799889) has the molecular formula C13H11BrO2S and a molecular weight of 311.20 g/mol. Its IUPAC name is 1-(3-bromothiophen-2-yl)-2-(3-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-(3-bromothiophen-2-yl)-2-(3-methylphenoxy)ethanone
PubChem CID43799889
Molecular FormulaC13H11BrO2S
Molecular Weight311.20 g/mol
Exact Mass309.97
IUPAC Name1-(3-bromothiophen-2-yl)-2-(3-methylphenoxy)ethanone
SMILESCc1cccc(OCC(=O)c2sccc2Br)c1
InChIInChI=1S/C13H11BrO2S/c1-9-3-2-4-10(7-9)16-8-12(15)13-11(14)5-6-17-13/h2-7H,8H2,1H3
InChIKeyZOPINKKRIHTPRB-UHFFFAOYSA-N
XLogP4.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.20
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromothiophen-2-yl)-2-(3-fluoro-4-methylphenoxy)ethanone
CID 107169832
2-(4-bromo-3-fluorophenoxy)-1-(3-bromothiophen-2-yl)ethanone
CID 65201508
2-(3-methylphenoxy)-1-(5-methylthiophen-2-yl)ethanone
CID 43612220
1-(3-bromothiophen-2-yl)-2-(4-methylsulfonylphenoxy)ethanone
CID 43803922
3-[2-(3-methylphenoxy)ethoxy]thiophene-2-carboxylic acid
CID 55201757
6-[2-(3-bromothiophen-2-yl)-2-oxoethoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 62033653
7-[2-(3-bromothiophen-2-yl)-2-oxoethoxy]-3,4-dihydro-1H-quinolin-2-one
CID 114939921
1-(3-bromothiophen-2-yl)-2-[2-(hydroxymethyl)phenoxy]ethanone
CID 63654295
1-(3-methylphenoxy)butan-2-one
CID 19100291
2-(3-methylphenoxy)-N,N-di(propan-2-yl)acetamide
CID 892170
N-methyl-2-(3-methylphenoxy)acetamide
CID 15943355
(3,5-dimethylphenyl) 2-(3-methylphenoxy)acetate
CID 19167596

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromothiophen-2-yl)-2-(3-methylphenoxy)ethanone?
The IUPAC name of 1-(3-bromothiophen-2-yl)-2-(3-methylphenoxy)ethanone (CID 43799889) is 1-(3-bromothiophen-2-yl)-2-(3-methylphenoxy)ethanone.
What is the SMILES notation for 1-(3-bromothiophen-2-yl)-2-(3-methylphenoxy)ethanone?
The canonical SMILES for 1-(3-bromothiophen-2-yl)-2-(3-methylphenoxy)ethanone is Cc1cccc(OCC(=O)c2sccc2Br)c1.
What is the InChIKey of 1-(3-bromothiophen-2-yl)-2-(3-methylphenoxy)ethanone?
The InChIKey is ZOPINKKRIHTPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrO2S/c1-9-3-2-4-10(7-9)16-8-12(15)13-11(14)5-6-17-13/h2-7H,8H2,1H3.
What are the key properties of 1-(3-bromothiophen-2-yl)-2-(3-methylphenoxy)ethanone?
1-(3-bromothiophen-2-yl)-2-(3-methylphenoxy)ethanone has a molecular weight of 311.20 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromothiophen-2-yl)-2-(3-methylphenoxy)ethanone is sourced from PubChem (CID 43799889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).