1-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-2-methylsulfanylethanone

C14H18BrNO2S — CID 56822662

IUPAC1-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-2-methylsulfanylethanone
SMILESCOc1ccc(Br)cc1C1CCCN1C(=O)CSC
InChIInChI=1S/C14H18BrNO2S/c1-18-13-6-5-10(15)8-11(13)12-4-3-7-16(12)14(17)9-19-2/h5-6,8,12H,3-4,7,9H2,1-2H3
InChIKeyJBBKFUHLEZCIDB-UHFFFAOYSA-N
MW344.27 g/mol
LogP3.48
Rot. Bonds4

About 1-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-2-methylsulfanylethanone

1-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-2-methylsulfanylethanone (PubChem CID 56822662) has the molecular formula C14H18BrNO2S and a molecular weight of 344.27 g/mol. Its IUPAC name is 1-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-2-methylsulfanylethanone.

Molecular Properties

Compound Name1-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-2-methylsulfanylethanone
PubChem CID56822662
Molecular FormulaC14H18BrNO2S
Molecular Weight344.27 g/mol
Exact Mass343.02
IUPAC Name1-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-2-methylsulfanylethanone
SMILESCOc1ccc(Br)cc1C1CCCN1C(=O)CSC
InChIInChI=1S/C14H18BrNO2S/c1-18-13-6-5-10(15)8-11(13)12-4-3-7-16(12)14(17)9-19-2/h5-6,8,12H,3-4,7,9H2,1-2H3
InChIKeyJBBKFUHLEZCIDB-UHFFFAOYSA-N
XLogP3.48
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.27
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 60618818
1-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-3-(2-chlorophenoxy)propan-1-one
CID 60618941
[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-pyrrolidin-3-ylmethanone;hydrochloride
CID 119765016
4-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]butanoic acid
CID 119135164
1-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one
CID 60618845
[2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119765008
2-[(2R)-2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]acetonitrile
CID 95277143
1-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-2-methylpropan-2-amine
CID 120848150
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 8809493
1-(4-bromophenyl)-4-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]butane-1,4-dione
CID 26818220
2-chloro-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 176997579
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-iodophenoxy)ethanone
CID 55388722

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-2-methylsulfanylethanone?
The IUPAC name of 1-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-2-methylsulfanylethanone (CID 56822662) is 1-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-2-methylsulfanylethanone.
What is the SMILES notation for 1-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-2-methylsulfanylethanone?
The canonical SMILES for 1-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-2-methylsulfanylethanone is COc1ccc(Br)cc1C1CCCN1C(=O)CSC.
What is the InChIKey of 1-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-2-methylsulfanylethanone?
The InChIKey is JBBKFUHLEZCIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2S/c1-18-13-6-5-10(15)8-11(13)12-4-3-7-16(12)14(17)9-19-2/h5-6,8,12H,3-4,7,9H2,1-2H3.
What are the key properties of 1-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-2-methylsulfanylethanone?
1-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-2-methylsulfanylethanone has a molecular weight of 344.27 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-2-methylsulfanylethanone is sourced from PubChem (CID 56822662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).