2-(3-bromophenyl)sulfanyl-1-(oxan-4-yl)ethanone

C13H15BrO2S — CID 66142772

IUPAC2-(3-bromophenyl)sulfanyl-1-(oxan-4-yl)ethanone
SMILESO=C(CSc1cccc(Br)c1)C1CCOCC1
InChIInChI=1S/C13H15BrO2S/c14-11-2-1-3-12(8-11)17-9-13(15)10-4-6-16-7-5-10/h1-3,8,10H,4-7,9H2
InChIKeyLEJOLPSKQZBZQF-UHFFFAOYSA-N
MW315.23 g/mol
LogP3.54
Rot. Bonds4

About 2-(3-bromophenyl)sulfanyl-1-(oxan-4-yl)ethanone

2-(3-bromophenyl)sulfanyl-1-(oxan-4-yl)ethanone (PubChem CID 66142772) has the molecular formula C13H15BrO2S and a molecular weight of 315.23 g/mol. Its IUPAC name is 2-(3-bromophenyl)sulfanyl-1-(oxan-4-yl)ethanone.

Molecular Properties

Compound Name2-(3-bromophenyl)sulfanyl-1-(oxan-4-yl)ethanone
PubChem CID66142772
Molecular FormulaC13H15BrO2S
Molecular Weight315.23 g/mol
Exact Mass314.00
IUPAC Name2-(3-bromophenyl)sulfanyl-1-(oxan-4-yl)ethanone
SMILESO=C(CSc1cccc(Br)c1)C1CCOCC1
InChIInChI=1S/C13H15BrO2S/c14-11-2-1-3-12(8-11)17-9-13(15)10-4-6-16-7-5-10/h1-3,8,10H,4-7,9H2
InChIKeyLEJOLPSKQZBZQF-UHFFFAOYSA-N
XLogP3.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.23
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromophenyl)sulfanyl-1-(5-oxaspiro[3.5]nonan-8-yl)ethanone
CID 79921263
2-(3-methylphenyl)sulfanyl-1-(oxolan-3-yl)ethanone
CID 66087155
2-(3-bromophenyl)sulfanyl-1-(2-ethylcyclohexyl)ethanone
CID 66143548
(3-bromophenyl)-(oxan-4-yl)methanone
CID 63934842
2-(4-chlorophenyl)sulfanyl-1-(oxolan-3-yl)ethanone
CID 104693415
(3S)-1-[2-(3-bromophenyl)sulfanylacetyl]pyrrolidine-3-carboxamide
CID 97331093
2-(3-bromophenyl)-3-(oxan-4-yl)-3-oxopropanenitrile
CID 55131018
[2-(3-bromophenyl)sulfanyl-1-(oxan-4-yl)ethyl]hydrazine
CID 105238338
2-(3-bromophenyl)sulfonyl-1-(oxolan-3-yl)ethanone
CID 104756164
2-(3-fluorophenyl)sulfanyl-1-(4-methylcyclohexyl)ethanone
CID 66071426
2-(3-bromophenyl)sulfanyl-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone
CID 97331088
1-(3-bromophenyl)sulfanyl-3-phenylpropan-2-one
CID 62805342

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)sulfanyl-1-(oxan-4-yl)ethanone?
The IUPAC name of 2-(3-bromophenyl)sulfanyl-1-(oxan-4-yl)ethanone (CID 66142772) is 2-(3-bromophenyl)sulfanyl-1-(oxan-4-yl)ethanone.
What is the SMILES notation for 2-(3-bromophenyl)sulfanyl-1-(oxan-4-yl)ethanone?
The canonical SMILES for 2-(3-bromophenyl)sulfanyl-1-(oxan-4-yl)ethanone is O=C(CSc1cccc(Br)c1)C1CCOCC1.
What is the InChIKey of 2-(3-bromophenyl)sulfanyl-1-(oxan-4-yl)ethanone?
The InChIKey is LEJOLPSKQZBZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO2S/c14-11-2-1-3-12(8-11)17-9-13(15)10-4-6-16-7-5-10/h1-3,8,10H,4-7,9H2.
What are the key properties of 2-(3-bromophenyl)sulfanyl-1-(oxan-4-yl)ethanone?
2-(3-bromophenyl)sulfanyl-1-(oxan-4-yl)ethanone has a molecular weight of 315.23 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)sulfanyl-1-(oxan-4-yl)ethanone is sourced from PubChem (CID 66142772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).