(E)-1-(2,5-dimethylpyrrolidin-1-yl)-3-methylsulfanylprop-2-en-1-one

C10H17NOS — CID 131247495

IUPAC(E)-1-(2,5-dimethylpyrrolidin-1-yl)-3-methylsulfanylprop-2-en-1-one
SMILESCS/C=C/C(=O)N1C(C)CCC1C
InChIInChI=1S/C10H17NOS/c1-8-4-5-9(2)11(8)10(12)6-7-13-3/h6-9H,4-5H2,1-3H3/b7-6+
InChIKeyLMHCLOVZCCZZCH-VOTSOKGWSA-N
MW199.32 g/mol
LogP2.26
Rot. Bonds2

About (E)-1-(2,5-dimethylpyrrolidin-1-yl)-3-methylsulfanylprop-2-en-1-one

(E)-1-(2,5-dimethylpyrrolidin-1-yl)-3-methylsulfanylprop-2-en-1-one (PubChem CID 131247495) has the molecular formula C10H17NOS and a molecular weight of 199.32 g/mol. Its IUPAC name is (E)-1-(2,5-dimethylpyrrolidin-1-yl)-3-methylsulfanylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,5-dimethylpyrrolidin-1-yl)-3-methylsulfanylprop-2-en-1-one
PubChem CID131247495
Molecular FormulaC10H17NOS
Molecular Weight199.32 g/mol
Exact Mass199.10
IUPAC Name(E)-1-(2,5-dimethylpyrrolidin-1-yl)-3-methylsulfanylprop-2-en-1-one
SMILESCS/C=C/C(=O)N1C(C)CCC1C
InChIInChI=1S/C10H17NOS/c1-8-4-5-9(2)11(8)10(12)6-7-13-3/h6-9H,4-5H2,1-3H3/b7-6+
InChIKeyLMHCLOVZCCZZCH-VOTSOKGWSA-N
XLogP2.26
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.32
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(2,5-dimethylpyrrolidin-1-yl)methanone
CID 91030343
(E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-methylsulfanylprop-2-en-1-one
CID 131234158
(2S,5S)-2,5-dimethylpyrrolidine-1-carbothioic S-acid
CID 88721529
1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]ethanone;ethane
CID 145255131
(E)-1-(2,6-dimethylpiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 5371862
(E)-3-methylsulfanylprop-2-enoic acid
CID 6441475
(E)-3-(3,4-dichlorophenyl)-1-(2,6-dimethylpiperidin-1-yl)prop-2-en-1-one
CID 6016233
1-(2,6-dimethylpiperidin-1-yl)-2-hydroxy-2-methylpropan-1-one
CID 103429422
(E)-3-(4-bromophenyl)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]prop-2-en-1-one
CID 27511781
1-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-methylpropan-1-one
CID 100963844
2-bromo-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]ethanone
CID 45080682
(2,5-dimethylpyrrolidin-1-yl)-[(1R,2R)-2-methylcyclopropyl]methanone
CID 130610130

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,5-dimethylpyrrolidin-1-yl)-3-methylsulfanylprop-2-en-1-one?
The IUPAC name of (E)-1-(2,5-dimethylpyrrolidin-1-yl)-3-methylsulfanylprop-2-en-1-one (CID 131247495) is (E)-1-(2,5-dimethylpyrrolidin-1-yl)-3-methylsulfanylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,5-dimethylpyrrolidin-1-yl)-3-methylsulfanylprop-2-en-1-one?
The canonical SMILES for (E)-1-(2,5-dimethylpyrrolidin-1-yl)-3-methylsulfanylprop-2-en-1-one is CS/C=C/C(=O)N1C(C)CCC1C.
What is the InChIKey of (E)-1-(2,5-dimethylpyrrolidin-1-yl)-3-methylsulfanylprop-2-en-1-one?
The InChIKey is LMHCLOVZCCZZCH-VOTSOKGWSA-N. The full InChI is InChI=1S/C10H17NOS/c1-8-4-5-9(2)11(8)10(12)6-7-13-3/h6-9H,4-5H2,1-3H3/b7-6+.
What are the key properties of (E)-1-(2,5-dimethylpyrrolidin-1-yl)-3-methylsulfanylprop-2-en-1-one?
(E)-1-(2,5-dimethylpyrrolidin-1-yl)-3-methylsulfanylprop-2-en-1-one has a molecular weight of 199.32 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,5-dimethylpyrrolidin-1-yl)-3-methylsulfanylprop-2-en-1-one is sourced from PubChem (CID 131247495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).