2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-1-thiophen-2-ylethanone

C12H17NO2S — CID 86325588

IUPAC2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-1-thiophen-2-ylethanone
SMILESO=C(CN1CCC[C@@H](CO)C1)c1cccs1
InChIInChI=1S/C12H17NO2S/c14-9-10-3-1-5-13(7-10)8-11(15)12-4-2-6-16-12/h2,4,6,10,14H,1,3,5,7-9H2/t10-/m1/s1
InChIKeyUSBTXMRWROETNS-SNVBAGLBSA-N
MW239.34 g/mol
LogP1.64
Rot. Bonds4

About 2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-1-thiophen-2-ylethanone

2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-1-thiophen-2-ylethanone (PubChem CID 86325588) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-1-thiophen-2-ylethanone.

Molecular Properties

Compound Name2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-1-thiophen-2-ylethanone
PubChem CID86325588
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-1-thiophen-2-ylethanone
SMILESO=C(CN1CCC[C@@H](CO)C1)c1cccs1
InChIInChI=1S/C12H17NO2S/c14-9-10-3-1-5-13(7-10)8-11(15)12-4-2-6-16-12/h2,4,6,10,14H,1,3,5,7-9H2/t10-/m1/s1
InChIKeyUSBTXMRWROETNS-SNVBAGLBSA-N
XLogP1.64
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(hydroxymethyl)azetidin-1-yl]-1-thiophen-2-ylethanone
CID 71650113
4-[3-(hydroxymethyl)piperidin-1-yl]-1-thiophen-2-ylbutan-1-one
CID 60688496
tert-butyl N-[[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)piperidin-3-yl]methyl]carbamate
CID 97174464
2-(4-hydroxy-3-methylpiperidin-1-yl)-1-thiophen-2-ylethanone
CID 114679282
2-(4-methylazepan-1-yl)-1-thiophen-2-ylethanone
CID 63622264
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-thiophen-2-ylethanone
CID 43228957
4-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-thiophen-2-ylbutan-1-one
CID 112626449
4-[3-(2-hydroxyethyl)piperidin-1-yl]-1-thiophen-2-ylbutan-1-one
CID 107228085
2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-1-thiophen-2-ylethanone
CID 81198916
1-(furan-2-yl)-2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 94201565
N-methylsulfonyl-1-(2-oxo-2-thiophen-2-ylethyl)piperidine-3-carbohydrazide
CID 91170512
2-(1,4-diazepan-1-yl)-1-thiophen-2-ylethanone;hydrochloride
CID 71645016

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-1-thiophen-2-ylethanone?
The IUPAC name of 2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-1-thiophen-2-ylethanone (CID 86325588) is 2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-1-thiophen-2-ylethanone.
What is the SMILES notation for 2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-1-thiophen-2-ylethanone?
The canonical SMILES for 2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-1-thiophen-2-ylethanone is O=C(CN1CCC[C@@H](CO)C1)c1cccs1.
What is the InChIKey of 2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-1-thiophen-2-ylethanone?
The InChIKey is USBTXMRWROETNS-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H17NO2S/c14-9-10-3-1-5-13(7-10)8-11(15)12-4-2-6-16-12/h2,4,6,10,14H,1,3,5,7-9H2/t10-/m1/s1.
What are the key properties of 2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-1-thiophen-2-ylethanone?
2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-1-thiophen-2-ylethanone has a molecular weight of 239.34 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-1-thiophen-2-ylethanone is sourced from PubChem (CID 86325588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).