(2-methoxyphenyl)-[2-(sulfanylmethyl)pyrrolidin-1-yl]methanone

C13H17NO2S — CID 20623537

IUPAC(2-methoxyphenyl)-[2-(sulfanylmethyl)pyrrolidin-1-yl]methanone
SMILESCOc1ccccc1C(=O)N1CCCC1CS
InChIInChI=1S/C13H17NO2S/c1-16-12-7-3-2-6-11(12)13(15)14-8-4-5-10(14)9-17/h2-3,6-7,10,17H,4-5,8-9H2,1H3
InChIKeyOFOUDAGPDVMTEW-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.23
Rot. Bonds3

About (2-methoxyphenyl)-[2-(sulfanylmethyl)pyrrolidin-1-yl]methanone

(2-methoxyphenyl)-[2-(sulfanylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 20623537) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is (2-methoxyphenyl)-[2-(sulfanylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-methoxyphenyl)-[2-(sulfanylmethyl)pyrrolidin-1-yl]methanone
PubChem CID20623537
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name(2-methoxyphenyl)-[2-(sulfanylmethyl)pyrrolidin-1-yl]methanone
SMILESCOc1ccccc1C(=O)N1CCCC1CS
InChIInChI=1S/C13H17NO2S/c1-16-12-7-3-2-6-11(12)13(15)14-8-4-5-10(14)9-17/h2-3,6-7,10,17H,4-5,8-9H2,1H3
InChIKeyOFOUDAGPDVMTEW-UHFFFAOYSA-N
XLogP2.23
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2-methoxyphenyl)-[(2R)-2-(sulfanylmethyl)pyrrolidin-1-yl]methanone
CID 59949488
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 28706937
[2-(2-aminoethyl)piperidin-1-yl]-(2-methoxyphenyl)methanone
CID 63755191
[2-(aminomethyl)pyrrolidin-1-yl]-(2-hydroxy-3-methoxyphenyl)methanone
CID 63754345
[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)azepan-1-yl]-(2-methoxyphenyl)methanone
CID 91909231
1-(2-methoxybenzoyl)-N,N-dimethylpyrrolidine-2-carboxamide
CID 42939595
4-[[(2S)-1-(2-methoxybenzoyl)pyrrolidin-2-yl]methoxy]-N-propan-2-ylbenzamide
CID 92900623
[2-(4-fluorophenyl)pyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 50747061
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone
CID 79027800
[(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]piperidin-1-yl]-(2-methoxyphenyl)methanone
CID 67090176
(2-methoxyphenyl)-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methanone
CID 110873124
[2-(chloromethyl)piperidin-1-yl]-(2-hydroxy-3-methoxyphenyl)methanone
CID 63395526

Frequently Asked Questions

What is the IUPAC name of (2-methoxyphenyl)-[2-(sulfanylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (2-methoxyphenyl)-[2-(sulfanylmethyl)pyrrolidin-1-yl]methanone (CID 20623537) is (2-methoxyphenyl)-[2-(sulfanylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-methoxyphenyl)-[2-(sulfanylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (2-methoxyphenyl)-[2-(sulfanylmethyl)pyrrolidin-1-yl]methanone is COc1ccccc1C(=O)N1CCCC1CS.
What is the InChIKey of (2-methoxyphenyl)-[2-(sulfanylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is OFOUDAGPDVMTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-16-12-7-3-2-6-11(12)13(15)14-8-4-5-10(14)9-17/h2-3,6-7,10,17H,4-5,8-9H2,1H3.
What are the key properties of (2-methoxyphenyl)-[2-(sulfanylmethyl)pyrrolidin-1-yl]methanone?
(2-methoxyphenyl)-[2-(sulfanylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 251.35 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxyphenyl)-[2-(sulfanylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 20623537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).