(2R)-1-(3,6-dihydro-2H-pyridin-1-yl)-2-hydroxy-3-methylsulfanylpropan-1-one

C9H15NO2S — CID 141045369

IUPAC(2R)-1-(3,6-dihydro-2H-pyridin-1-yl)-2-hydroxy-3-methylsulfanylpropan-1-one
SMILESCSC[C@H](O)C(=O)N1CC=CCC1
InChIInChI=1S/C9H15NO2S/c1-13-7-8(11)9(12)10-5-3-2-4-6-10/h2-3,8,11H,4-7H2,1H3/t8-/m0/s1
InChIKeyWVXZBHDOZYFJQB-QMMMGPOBSA-N
MW201.29 g/mol
LogP0.50
Rot. Bonds3

About (2R)-1-(3,6-dihydro-2H-pyridin-1-yl)-2-hydroxy-3-methylsulfanylpropan-1-one

(2R)-1-(3,6-dihydro-2H-pyridin-1-yl)-2-hydroxy-3-methylsulfanylpropan-1-one (PubChem CID 141045369) has the molecular formula C9H15NO2S and a molecular weight of 201.29 g/mol. Its IUPAC name is (2R)-1-(3,6-dihydro-2H-pyridin-1-yl)-2-hydroxy-3-methylsulfanylpropan-1-one.

Molecular Properties

Compound Name(2R)-1-(3,6-dihydro-2H-pyridin-1-yl)-2-hydroxy-3-methylsulfanylpropan-1-one
PubChem CID141045369
Molecular FormulaC9H15NO2S
Molecular Weight201.29 g/mol
Exact Mass201.08
IUPAC Name(2R)-1-(3,6-dihydro-2H-pyridin-1-yl)-2-hydroxy-3-methylsulfanylpropan-1-one
SMILESCSC[C@H](O)C(=O)N1CC=CCC1
InChIInChI=1S/C9H15NO2S/c1-13-7-8(11)9(12)10-5-3-2-4-6-10/h2-3,8,11H,4-7H2,1H3/t8-/m0/s1
InChIKeyWVXZBHDOZYFJQB-QMMMGPOBSA-N
XLogP0.50
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-chloro-1-(3,6-dihydro-2H-pyridin-1-yl)propan-1-one
CID 93494142
(2R)-2-amino-1-(3,6-dihydro-2H-pyridin-1-yl)-3-methylbutan-1-one
CID 104921204
2-amino-1-(3,6-dihydro-2H-pyridin-1-yl)hexan-1-one
CID 115977074
1-(3,6-dihydro-2H-pyridin-1-yl)-3-(ethylamino)-2-methylpropan-1-one
CID 114408986
2-(3,6-dihydro-2H-pyridine-1-carbonylamino)-4-methylsulfanylbutanoic acid
CID 114411644
2-bromo-1-(3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 114408452
1-(3,6-dihydro-2H-pyridin-1-yl)-2-(dimethylamino)ethanone
CID 91175888
3-amino-1-(3,6-dihydro-2H-pyridin-1-yl)-4-methylpentan-1-one
CID 114408795
1-(3,6-dihydro-2H-pyridin-1-yl)-2-fluoro-3-methylbut-2-en-1-one
CID 130612859
1-(3,6-dihydro-2H-pyridin-1-yl)pent-2-ene-1,4-dione
CID 175938033
3-(aminomethyl)-1-(3,6-dihydro-2H-pyridin-1-yl)pentan-1-one
CID 114409154
5-amino-1-(3,6-dihydro-2H-pyridin-1-yl)hexan-1-one
CID 114409070

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3,6-dihydro-2H-pyridin-1-yl)-2-hydroxy-3-methylsulfanylpropan-1-one?
The IUPAC name of (2R)-1-(3,6-dihydro-2H-pyridin-1-yl)-2-hydroxy-3-methylsulfanylpropan-1-one (CID 141045369) is (2R)-1-(3,6-dihydro-2H-pyridin-1-yl)-2-hydroxy-3-methylsulfanylpropan-1-one.
What is the SMILES notation for (2R)-1-(3,6-dihydro-2H-pyridin-1-yl)-2-hydroxy-3-methylsulfanylpropan-1-one?
The canonical SMILES for (2R)-1-(3,6-dihydro-2H-pyridin-1-yl)-2-hydroxy-3-methylsulfanylpropan-1-one is CSC[C@H](O)C(=O)N1CC=CCC1.
What is the InChIKey of (2R)-1-(3,6-dihydro-2H-pyridin-1-yl)-2-hydroxy-3-methylsulfanylpropan-1-one?
The InChIKey is WVXZBHDOZYFJQB-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H15NO2S/c1-13-7-8(11)9(12)10-5-3-2-4-6-10/h2-3,8,11H,4-7H2,1H3/t8-/m0/s1.
What are the key properties of (2R)-1-(3,6-dihydro-2H-pyridin-1-yl)-2-hydroxy-3-methylsulfanylpropan-1-one?
(2R)-1-(3,6-dihydro-2H-pyridin-1-yl)-2-hydroxy-3-methylsulfanylpropan-1-one has a molecular weight of 201.29 g/mol, XLogP of 0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3,6-dihydro-2H-pyridin-1-yl)-2-hydroxy-3-methylsulfanylpropan-1-one is sourced from PubChem (CID 141045369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).