[2-(2-methoxyethylsulfanyl)phenyl]-pyrrolidin-1-ylmethanone

C14H19NO2S — CID 2218447

IUPAC[2-(2-methoxyethylsulfanyl)phenyl]-pyrrolidin-1-ylmethanone
SMILESCOCCSc1ccccc1C(=O)N1CCCC1
InChIInChI=1S/C14H19NO2S/c1-17-10-11-18-13-7-3-2-6-12(13)14(16)15-8-4-5-9-15/h2-3,6-7H,4-5,8-11H2,1H3
InChIKeyLYHKRNFOUOMDOP-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.66
Rot. Bonds5

About [2-(2-methoxyethylsulfanyl)phenyl]-pyrrolidin-1-ylmethanone

[2-(2-methoxyethylsulfanyl)phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 2218447) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is [2-(2-methoxyethylsulfanyl)phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[2-(2-methoxyethylsulfanyl)phenyl]-pyrrolidin-1-ylmethanone
PubChem CID2218447
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name[2-(2-methoxyethylsulfanyl)phenyl]-pyrrolidin-1-ylmethanone
SMILESCOCCSc1ccccc1C(=O)N1CCCC1
InChIInChI=1S/C14H19NO2S/c1-17-10-11-18-13-7-3-2-6-12(13)14(16)15-8-4-5-9-15/h2-3,6-7H,4-5,8-11H2,1H3
InChIKeyLYHKRNFOUOMDOP-UHFFFAOYSA-N
XLogP2.66
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 2962961
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(2-Benzylsulfanylphenyl)-morpholin-4-ylmethanone
CID 563441
1-(4-{[(4-Methylphenyl)thio]methyl}benzoyl)pyrrolidine
CID 961999
2-{2-[(2-Methoxyethyl)thio]benzoyl}-1,2,3,4-tetrahydroisoquinoline
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(2-Methylsulfanylphenyl)-piperidin-1-ylmethanone
CID 2962943
[2-[(4-Fluorophenyl)methylsulfanyl]phenyl]-morpholin-4-ylmethanone
CID 778212
(S)-N-(cyclobutylmethyl)-2-(ethylthio)-N-(pyrrolidin-3-yl)benzamide
CID 11638962
(S)-2-(methylthio)-N-propyl-N-(pyrrolidin-3-yl)benzamide
CID 45271853
Thiophene-2-carboxamide, N-benzyl-N-tert-butyl-
CID 574008
N-benzyl-N-(propan-2-yl)thiophene-2-carboxamide
CID 668925
Benzamide, N,N-diethyl-o-(isopropylsulfonyl)-
CID 210038

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyethylsulfanyl)phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [2-(2-methoxyethylsulfanyl)phenyl]-pyrrolidin-1-ylmethanone (CID 2218447) is [2-(2-methoxyethylsulfanyl)phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [2-(2-methoxyethylsulfanyl)phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [2-(2-methoxyethylsulfanyl)phenyl]-pyrrolidin-1-ylmethanone is COCCSc1ccccc1C(=O)N1CCCC1.
What is the InChIKey of [2-(2-methoxyethylsulfanyl)phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is LYHKRNFOUOMDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-17-10-11-18-13-7-3-2-6-12(13)14(16)15-8-4-5-9-15/h2-3,6-7H,4-5,8-11H2,1H3.
What are the key properties of [2-(2-methoxyethylsulfanyl)phenyl]-pyrrolidin-1-ylmethanone?
[2-(2-methoxyethylsulfanyl)phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 265.38 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyethylsulfanyl)phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 2218447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).