(E)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-methylsulfanylprop-2-en-1-one

C9H15NO2S — CID 131245261

IUPAC(E)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-methylsulfanylprop-2-en-1-one
SMILESCS/C=C/C(=O)N1CCC(C)(O)C1
InChIInChI=1S/C9H15NO2S/c1-9(12)4-5-10(7-9)8(11)3-6-13-2/h3,6,12H,4-5,7H2,1-2H3/b6-3+
InChIKeyVXOQUPJURIHZES-ZZXKWVIFSA-N
MW201.29 g/mol
LogP0.85
Rot. Bonds2

About (E)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-methylsulfanylprop-2-en-1-one

(E)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-methylsulfanylprop-2-en-1-one (PubChem CID 131245261) has the molecular formula C9H15NO2S and a molecular weight of 201.29 g/mol. Its IUPAC name is (E)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-methylsulfanylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-methylsulfanylprop-2-en-1-one
PubChem CID131245261
Molecular FormulaC9H15NO2S
Molecular Weight201.29 g/mol
Exact Mass201.08
IUPAC Name(E)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-methylsulfanylprop-2-en-1-one
SMILESCS/C=C/C(=O)N1CCC(C)(O)C1
InChIInChI=1S/C9H15NO2S/c1-9(12)4-5-10(7-9)8(11)3-6-13-2/h3,6,12H,4-5,7H2,1-2H3/b6-3+
InChIKeyVXOQUPJURIHZES-ZZXKWVIFSA-N
XLogP0.85
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-hydroxy-3-methylpyrrolidin-1-yl)hexa-2,4-dien-1-one
CID 103745642
bis(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 150880281
(E)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-(2-methylphenyl)prop-2-en-1-one
CID 113253546
ethane;1-[4-(3-hydroxy-3-methylpyrrolidine-1-carbonyl)piperazin-1-yl]prop-2-en-1-one
CID 178147929
2-bromo-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
CID 103355718
(3-hydroxy-3-methylpyrrolidin-1-yl)-piperidin-1-ylmethanone
CID 103727843
(E)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one
CID 103730603
1-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methylpentan-1-one
CID 103726885
2-amino-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one
CID 103355859
2-chloro-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one
CID 103881681
(3,5-dimethylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 113249178
3-amino-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one
CID 103355732

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-methylsulfanylprop-2-en-1-one?
The IUPAC name of (E)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-methylsulfanylprop-2-en-1-one (CID 131245261) is (E)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-methylsulfanylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-methylsulfanylprop-2-en-1-one?
The canonical SMILES for (E)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-methylsulfanylprop-2-en-1-one is CS/C=C/C(=O)N1CCC(C)(O)C1.
What is the InChIKey of (E)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-methylsulfanylprop-2-en-1-one?
The InChIKey is VXOQUPJURIHZES-ZZXKWVIFSA-N. The full InChI is InChI=1S/C9H15NO2S/c1-9(12)4-5-10(7-9)8(11)3-6-13-2/h3,6,12H,4-5,7H2,1-2H3/b6-3+.
What are the key properties of (E)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-methylsulfanylprop-2-en-1-one?
(E)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-methylsulfanylprop-2-en-1-one has a molecular weight of 201.29 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-methylsulfanylprop-2-en-1-one is sourced from PubChem (CID 131245261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).