1-(3-methoxypyrrolidin-1-yl)-2-(3-methylsulfanylphenyl)ethanone

C14H19NO2S — CID 123779401

IUPAC1-(3-methoxypyrrolidin-1-yl)-2-(3-methylsulfanylphenyl)ethanone
SMILESCOC1CCN(C(=O)Cc2cccc(SC)c2)C1
InChIInChI=1S/C14H19NO2S/c1-17-12-6-7-15(10-12)14(16)9-11-4-3-5-13(8-11)18-2/h3-5,8,12H,6-7,9-10H2,1-2H3
InChIKeyUZKYXZBCVNZICB-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.20
Rot. Bonds4

About 1-(3-methoxypyrrolidin-1-yl)-2-(3-methylsulfanylphenyl)ethanone

1-(3-methoxypyrrolidin-1-yl)-2-(3-methylsulfanylphenyl)ethanone (PubChem CID 123779401) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 1-(3-methoxypyrrolidin-1-yl)-2-(3-methylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name1-(3-methoxypyrrolidin-1-yl)-2-(3-methylsulfanylphenyl)ethanone
PubChem CID123779401
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name1-(3-methoxypyrrolidin-1-yl)-2-(3-methylsulfanylphenyl)ethanone
SMILESCOC1CCN(C(=O)Cc2cccc(SC)c2)C1
InChIInChI=1S/C14H19NO2S/c1-17-12-6-7-15(10-12)14(16)9-11-4-3-5-13(8-11)18-2/h3-5,8,12H,6-7,9-10H2,1-2H3
InChIKeyUZKYXZBCVNZICB-UHFFFAOYSA-N
XLogP2.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-aminophenyl)-1-(4-methoxypiperidin-1-yl)ethanone
CID 62499161
(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[2-(3-methylsulfanylphenyl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70760387
1-[(3S)-3-(1-methylimidazol-2-yl)piperidin-1-yl]-2-(3-methylsulfanylphenyl)ethanone
CID 96577965
2-[2-(3-methoxypyrrolidin-1-yl)-2-oxoethyl]benzoic acid
CID 103531291
2-amino-1-(3-methoxypyrrolidin-1-yl)ethanone
CID 66564445
1-[3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-2-(3-methylphenyl)ethanone
CID 90636962
methyl 1-[2-(3-fluorophenyl)acetyl]piperidine-3-carboxylate
CID 78919144
[3-[(dimethylamino)methyl]phenyl]-(3-methoxypyrrolidin-1-yl)methanone
CID 119073175
(2R)-2-acetyloxy-2-[(2R)-4-[3-[2-[(3S)-3-methoxypyrrolidin-1-yl]-2-oxoethyl]phenyl]-3-oxomorpholin-2-yl]acetic acid
CID 58290632
N-benzyl-3-methoxypyrrolidine-1-carboxamide
CID 107653241
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(3-methylphenyl)ethanone
CID 66291636
1-(3-methoxypyrrolidin-1-yl)-2-phenoxyethanone
CID 108730501

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypyrrolidin-1-yl)-2-(3-methylsulfanylphenyl)ethanone?
The IUPAC name of 1-(3-methoxypyrrolidin-1-yl)-2-(3-methylsulfanylphenyl)ethanone (CID 123779401) is 1-(3-methoxypyrrolidin-1-yl)-2-(3-methylsulfanylphenyl)ethanone.
What is the SMILES notation for 1-(3-methoxypyrrolidin-1-yl)-2-(3-methylsulfanylphenyl)ethanone?
The canonical SMILES for 1-(3-methoxypyrrolidin-1-yl)-2-(3-methylsulfanylphenyl)ethanone is COC1CCN(C(=O)Cc2cccc(SC)c2)C1.
What is the InChIKey of 1-(3-methoxypyrrolidin-1-yl)-2-(3-methylsulfanylphenyl)ethanone?
The InChIKey is UZKYXZBCVNZICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-17-12-6-7-15(10-12)14(16)9-11-4-3-5-13(8-11)18-2/h3-5,8,12H,6-7,9-10H2,1-2H3.
What are the key properties of 1-(3-methoxypyrrolidin-1-yl)-2-(3-methylsulfanylphenyl)ethanone?
1-(3-methoxypyrrolidin-1-yl)-2-(3-methylsulfanylphenyl)ethanone has a molecular weight of 265.38 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypyrrolidin-1-yl)-2-(3-methylsulfanylphenyl)ethanone is sourced from PubChem (CID 123779401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).