(3-bromothiophen-2-yl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone

C12H16BrNOS — CID 103715039

IUPAC(3-bromothiophen-2-yl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)c1sccc1Br
InChIInChI=1S/C12H16BrNOS/c1-8-4-3-5-9(2)14(8)12(15)11-10(13)6-7-16-11/h6-9H,3-5H2,1-2H3/t8-,9+
InChIKeyAQWFMBFDUPEDEW-DTORHVGOSA-N
MW302.24 g/mol
LogP3.91
Rot. Bonds1

About (3-bromothiophen-2-yl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone

(3-bromothiophen-2-yl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone (PubChem CID 103715039) has the molecular formula C12H16BrNOS and a molecular weight of 302.24 g/mol. Its IUPAC name is (3-bromothiophen-2-yl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromothiophen-2-yl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
PubChem CID103715039
Molecular FormulaC12H16BrNOS
Molecular Weight302.24 g/mol
Exact Mass301.01
IUPAC Name(3-bromothiophen-2-yl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)c1sccc1Br
InChIInChI=1S/C12H16BrNOS/c1-8-4-3-5-9(2)14(8)12(15)11-10(13)6-7-16-11/h6-9H,3-5H2,1-2H3/t8-,9+
InChIKeyAQWFMBFDUPEDEW-DTORHVGOSA-N
XLogP3.91
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3-bromothiophen-2-yl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone?
The IUPAC name of (3-bromothiophen-2-yl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone (CID 103715039) is (3-bromothiophen-2-yl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone.
What is the SMILES notation for (3-bromothiophen-2-yl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone?
The canonical SMILES for (3-bromothiophen-2-yl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone is C[C@@H]1CCC[C@H](C)N1C(=O)c1sccc1Br.
What is the InChIKey of (3-bromothiophen-2-yl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone?
The InChIKey is AQWFMBFDUPEDEW-DTORHVGOSA-N. The full InChI is InChI=1S/C12H16BrNOS/c1-8-4-3-5-9(2)14(8)12(15)11-10(13)6-7-16-11/h6-9H,3-5H2,1-2H3/t8-,9+.
What are the key properties of (3-bromothiophen-2-yl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone?
(3-bromothiophen-2-yl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone has a molecular weight of 302.24 g/mol, XLogP of 3.91, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromothiophen-2-yl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone is sourced from PubChem (CID 103715039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).