(5-ethylsulfanylthiophen-2-yl)-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone

C14H21NO2S2 — CID 70743196

IUPAC(5-ethylsulfanylthiophen-2-yl)-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone
SMILESCCSc1ccc(C(=O)N2CC[C@](C)(O)[C@H](C)C2)s1
InChIInChI=1S/C14H21NO2S2/c1-4-18-12-6-5-11(19-12)13(16)15-8-7-14(3,17)10(2)9-15/h5-6,10,17H,4,7-9H2,1-3H3/t10-,14+/m1/s1
InChIKeyZEAXRJIGYNOBJQ-YGRLFVJLSA-N
MW299.46 g/mol
LogP3.09
Rot. Bonds3

About (5-ethylsulfanylthiophen-2-yl)-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone

(5-ethylsulfanylthiophen-2-yl)-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone (PubChem CID 70743196) has the molecular formula C14H21NO2S2 and a molecular weight of 299.46 g/mol. Its IUPAC name is (5-ethylsulfanylthiophen-2-yl)-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-ethylsulfanylthiophen-2-yl)-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone
PubChem CID70743196
Molecular FormulaC14H21NO2S2
Molecular Weight299.46 g/mol
Exact Mass299.10
IUPAC Name(5-ethylsulfanylthiophen-2-yl)-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone
SMILESCCSc1ccc(C(=O)N2CC[C@](C)(O)[C@H](C)C2)s1
InChIInChI=1S/C14H21NO2S2/c1-4-18-12-6-5-11(19-12)13(16)15-8-7-14(3,17)10(2)9-15/h5-6,10,17H,4,7-9H2,1-3H3/t10-,14+/m1/s1
InChIKeyZEAXRJIGYNOBJQ-YGRLFVJLSA-N
XLogP3.09
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-ethylsulfanylthiophen-2-yl)-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone?
The IUPAC name of (5-ethylsulfanylthiophen-2-yl)-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone (CID 70743196) is (5-ethylsulfanylthiophen-2-yl)-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone.
What is the SMILES notation for (5-ethylsulfanylthiophen-2-yl)-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone?
The canonical SMILES for (5-ethylsulfanylthiophen-2-yl)-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone is CCSc1ccc(C(=O)N2CC[C@](C)(O)[C@H](C)C2)s1.
What is the InChIKey of (5-ethylsulfanylthiophen-2-yl)-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone?
The InChIKey is ZEAXRJIGYNOBJQ-YGRLFVJLSA-N. The full InChI is InChI=1S/C14H21NO2S2/c1-4-18-12-6-5-11(19-12)13(16)15-8-7-14(3,17)10(2)9-15/h5-6,10,17H,4,7-9H2,1-3H3/t10-,14+/m1/s1.
What are the key properties of (5-ethylsulfanylthiophen-2-yl)-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone?
(5-ethylsulfanylthiophen-2-yl)-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone has a molecular weight of 299.46 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethylsulfanylthiophen-2-yl)-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone is sourced from PubChem (CID 70743196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).