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

C14H21NO2S — CID 86759306

IUPAC1-[(2S)-2-ethyl-3-(hydroxymethyl)piperidin-1-yl]-2-thiophen-2-ylethanone
SMILESCC[C@H]1C(CO)CCCN1C(=O)Cc1cccs1
InChIInChI=1S/C14H21NO2S/c1-2-13-11(10-16)5-3-7-15(13)14(17)9-12-6-4-8-18-12/h4,6,8,11,13,16H,2-3,5,7,9-10H2,1H3/t11?,13-/m0/s1
InChIKeyIIRBRYQTCCYSQJ-YUZLPWPTSA-N
MW267.39 g/mol
LogP2.30
Rot. Bonds4

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

1-[(2S)-2-ethyl-3-(hydroxymethyl)piperidin-1-yl]-2-thiophen-2-ylethanone (PubChem CID 86759306) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 1-[(2S)-2-ethyl-3-(hydroxymethyl)piperidin-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[(2S)-2-ethyl-3-(hydroxymethyl)piperidin-1-yl]-2-thiophen-2-ylethanone
PubChem CID86759306
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name1-[(2S)-2-ethyl-3-(hydroxymethyl)piperidin-1-yl]-2-thiophen-2-ylethanone
SMILESCC[C@H]1C(CO)CCCN1C(=O)Cc1cccs1
InChIInChI=1S/C14H21NO2S/c1-2-13-11(10-16)5-3-7-15(13)14(17)9-12-6-4-8-18-12/h4,6,8,11,13,16H,2-3,5,7,9-10H2,1H3/t11?,13-/m0/s1
InChIKeyIIRBRYQTCCYSQJ-YUZLPWPTSA-N
XLogP2.30
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-ethyl-3-(hydroxymethyl)piperidin-1-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[(2S)-2-ethyl-3-(hydroxymethyl)piperidin-1-yl]-2-thiophen-2-ylethanone (CID 86759306) is 1-[(2S)-2-ethyl-3-(hydroxymethyl)piperidin-1-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[(2S)-2-ethyl-3-(hydroxymethyl)piperidin-1-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[(2S)-2-ethyl-3-(hydroxymethyl)piperidin-1-yl]-2-thiophen-2-ylethanone is CC[C@H]1C(CO)CCCN1C(=O)Cc1cccs1.
What is the InChIKey of 1-[(2S)-2-ethyl-3-(hydroxymethyl)piperidin-1-yl]-2-thiophen-2-ylethanone?
The InChIKey is IIRBRYQTCCYSQJ-YUZLPWPTSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-2-13-11(10-16)5-3-7-15(13)14(17)9-12-6-4-8-18-12/h4,6,8,11,13,16H,2-3,5,7,9-10H2,1H3/t11?,13-/m0/s1.
What are the key properties of 1-[(2S)-2-ethyl-3-(hydroxymethyl)piperidin-1-yl]-2-thiophen-2-ylethanone?
1-[(2S)-2-ethyl-3-(hydroxymethyl)piperidin-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 267.39 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-ethyl-3-(hydroxymethyl)piperidin-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 86759306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).