2-(3-bromophenyl)sulfanyl-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone

C13H16BrNO2S — CID 97331088

IUPAC2-(3-bromophenyl)sulfanyl-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone
SMILESO=C(CSc1cccc(Br)c1)N1CCC[C@@H](O)C1
InChIInChI=1S/C13H16BrNO2S/c14-10-3-1-5-12(7-10)18-9-13(17)15-6-2-4-11(16)8-15/h1,3,5,7,11,16H,2,4,6,8-9H2/t11-/m1/s1
InChIKeyXUJJGZDVUVFYQC-LLVKDONJSA-N
MW330.25 g/mol
LogP2.52
Rot. Bonds3

About 2-(3-bromophenyl)sulfanyl-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone

2-(3-bromophenyl)sulfanyl-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone (PubChem CID 97331088) has the molecular formula C13H16BrNO2S and a molecular weight of 330.25 g/mol. Its IUPAC name is 2-(3-bromophenyl)sulfanyl-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-bromophenyl)sulfanyl-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone
PubChem CID97331088
Molecular FormulaC13H16BrNO2S
Molecular Weight330.25 g/mol
Exact Mass329.01
IUPAC Name2-(3-bromophenyl)sulfanyl-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone
SMILESO=C(CSc1cccc(Br)c1)N1CCC[C@@H](O)C1
InChIInChI=1S/C13H16BrNO2S/c14-10-3-1-5-12(7-10)18-9-13(17)15-6-2-4-11(16)8-15/h1,3,5,7,11,16H,2,4,6,8-9H2/t11-/m1/s1
InChIKeyXUJJGZDVUVFYQC-LLVKDONJSA-N
XLogP2.52
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)sulfanyl-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone?
The IUPAC name of 2-(3-bromophenyl)sulfanyl-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone (CID 97331088) is 2-(3-bromophenyl)sulfanyl-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3-bromophenyl)sulfanyl-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone?
The canonical SMILES for 2-(3-bromophenyl)sulfanyl-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone is O=C(CSc1cccc(Br)c1)N1CCC[C@@H](O)C1.
What is the InChIKey of 2-(3-bromophenyl)sulfanyl-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone?
The InChIKey is XUJJGZDVUVFYQC-LLVKDONJSA-N. The full InChI is InChI=1S/C13H16BrNO2S/c14-10-3-1-5-12(7-10)18-9-13(17)15-6-2-4-11(16)8-15/h1,3,5,7,11,16H,2,4,6,8-9H2/t11-/m1/s1.
What are the key properties of 2-(3-bromophenyl)sulfanyl-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone?
2-(3-bromophenyl)sulfanyl-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone has a molecular weight of 330.25 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)sulfanyl-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone is sourced from PubChem (CID 97331088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).