2-(3-bromophenyl)-1-(1,4-oxathian-2-yl)ethanone

C12H13BrO2S — CID 79962669

IUPAC2-(3-bromophenyl)-1-(1,4-oxathian-2-yl)ethanone
SMILESO=C(Cc1cccc(Br)c1)C1CSCCO1
InChIInChI=1S/C12H13BrO2S/c13-10-3-1-2-9(6-10)7-11(14)12-8-16-5-4-15-12/h1-3,6,12H,4-5,7-8H2
InChIKeyCTLMHJSOQQPIFF-UHFFFAOYSA-N
MW301.20 g/mol
LogP2.69
Rot. Bonds3

About 2-(3-bromophenyl)-1-(1,4-oxathian-2-yl)ethanone

2-(3-bromophenyl)-1-(1,4-oxathian-2-yl)ethanone (PubChem CID 79962669) has the molecular formula C12H13BrO2S and a molecular weight of 301.20 g/mol. Its IUPAC name is 2-(3-bromophenyl)-1-(1,4-oxathian-2-yl)ethanone.

Molecular Properties

Compound Name2-(3-bromophenyl)-1-(1,4-oxathian-2-yl)ethanone
PubChem CID79962669
Molecular FormulaC12H13BrO2S
Molecular Weight301.20 g/mol
Exact Mass299.98
IUPAC Name2-(3-bromophenyl)-1-(1,4-oxathian-2-yl)ethanone
SMILESO=C(Cc1cccc(Br)c1)C1CSCCO1
InChIInChI=1S/C12H13BrO2S/c13-10-3-1-2-9(6-10)7-11(14)12-8-16-5-4-15-12/h1-3,6,12H,4-5,7-8H2
InChIKeyCTLMHJSOQQPIFF-UHFFFAOYSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.20
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromophenyl)-1-(1,4-dioxan-2-yl)ethanone
CID 62803295
1-(1,4-oxathian-2-yl)-2-pyridin-4-ylethanone
CID 79962566
2-(3-fluoro-4-methoxyphenyl)-1-(1,4-oxathian-2-yl)ethanone
CID 79965827
2-(3-bromophenyl)-1-(1,4-oxathian-2-yl)ethanol
CID 79963285
1-(3-bromophenyl)-3-thiomorpholin-3-ylpropan-2-one
CID 116586628
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(3-bromophenyl)ethanone
CID 79086679
2-(3-bromophenyl)acetate
CID 3608673
[4-[(3-bromophenyl)methyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 6466812
2-(3-bromophenyl)-1-(3,4-dihydro-2H-chromen-4-yl)ethanone
CID 65408731
bromo 2-(3-bromophenyl)acetate
CID 174910278
N-(2-amino-2-methylpropyl)-2-(3-bromophenyl)acetamide
CID 81483325
2-(3-bromophenyl)-1-piperidin-2-ylethanone
CID 116547857

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-1-(1,4-oxathian-2-yl)ethanone?
The IUPAC name of 2-(3-bromophenyl)-1-(1,4-oxathian-2-yl)ethanone (CID 79962669) is 2-(3-bromophenyl)-1-(1,4-oxathian-2-yl)ethanone.
What is the SMILES notation for 2-(3-bromophenyl)-1-(1,4-oxathian-2-yl)ethanone?
The canonical SMILES for 2-(3-bromophenyl)-1-(1,4-oxathian-2-yl)ethanone is O=C(Cc1cccc(Br)c1)C1CSCCO1.
What is the InChIKey of 2-(3-bromophenyl)-1-(1,4-oxathian-2-yl)ethanone?
The InChIKey is CTLMHJSOQQPIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO2S/c13-10-3-1-2-9(6-10)7-11(14)12-8-16-5-4-15-12/h1-3,6,12H,4-5,7-8H2.
What are the key properties of 2-(3-bromophenyl)-1-(1,4-oxathian-2-yl)ethanone?
2-(3-bromophenyl)-1-(1,4-oxathian-2-yl)ethanone has a molecular weight of 301.20 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-1-(1,4-oxathian-2-yl)ethanone is sourced from PubChem (CID 79962669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).