1-[2-(2-bromoethyl)pyrrolidin-1-yl]-2-phenylsulfanylethanone

C14H18BrNOS — CID 112748355

IUPAC1-[2-(2-bromoethyl)pyrrolidin-1-yl]-2-phenylsulfanylethanone
SMILESO=C(CSc1ccccc1)N1CCCC1CCBr
InChIInChI=1S/C14H18BrNOS/c15-9-8-12-5-4-10-16(12)14(17)11-18-13-6-2-1-3-7-13/h1-3,6-7,12H,4-5,8-11H2
InChIKeyANYJPBCLVRVLCN-UHFFFAOYSA-N
MW328.27 g/mol
LogP3.55
Rot. Bonds5

About 1-[2-(2-bromoethyl)pyrrolidin-1-yl]-2-phenylsulfanylethanone

1-[2-(2-bromoethyl)pyrrolidin-1-yl]-2-phenylsulfanylethanone (PubChem CID 112748355) has the molecular formula C14H18BrNOS and a molecular weight of 328.27 g/mol. Its IUPAC name is 1-[2-(2-bromoethyl)pyrrolidin-1-yl]-2-phenylsulfanylethanone.

Molecular Properties

Compound Name1-[2-(2-bromoethyl)pyrrolidin-1-yl]-2-phenylsulfanylethanone
PubChem CID112748355
Molecular FormulaC14H18BrNOS
Molecular Weight328.27 g/mol
Exact Mass327.03
IUPAC Name1-[2-(2-bromoethyl)pyrrolidin-1-yl]-2-phenylsulfanylethanone
SMILESO=C(CSc1ccccc1)N1CCCC1CCBr
InChIInChI=1S/C14H18BrNOS/c15-9-8-12-5-4-10-16(12)14(17)11-18-13-6-2-1-3-7-13/h1-3,6-7,12H,4-5,8-11H2
InChIKeyANYJPBCLVRVLCN-UHFFFAOYSA-N
XLogP3.55
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.27
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(2-phenylsulfanylacetyl)pyrrolidin-2-yl]acetic acid
CID 61371865
2-(4-bromophenyl)sulfanyl-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 66261847
2-(4-bromophenyl)sulfanyl-1-[2-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 60741401
2-[1-(3-phenylsulfanylpropanoyl)pyrrolidin-2-yl]acetic acid
CID 61371271
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-naphthalen-2-ylsulfanylethanone
CID 119649621
3-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-2-yl]propanoic acid
CID 62217286
1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 79030516
2-amino-1-[2-(2-phenylethyl)pyrrolidin-1-yl]ethanone
CID 83630061
1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-phenylsulfanylethanone;hydrochloride
CID 119597116
1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3-phenoxypropan-1-one
CID 80676124
(2R)-1-(3-phenylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 78922340
1-[2-(aminomethyl)-4-methylpiperidin-1-yl]-2-phenylsulfanylethanone
CID 103440850

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromoethyl)pyrrolidin-1-yl]-2-phenylsulfanylethanone?
The IUPAC name of 1-[2-(2-bromoethyl)pyrrolidin-1-yl]-2-phenylsulfanylethanone (CID 112748355) is 1-[2-(2-bromoethyl)pyrrolidin-1-yl]-2-phenylsulfanylethanone.
What is the SMILES notation for 1-[2-(2-bromoethyl)pyrrolidin-1-yl]-2-phenylsulfanylethanone?
The canonical SMILES for 1-[2-(2-bromoethyl)pyrrolidin-1-yl]-2-phenylsulfanylethanone is O=C(CSc1ccccc1)N1CCCC1CCBr.
What is the InChIKey of 1-[2-(2-bromoethyl)pyrrolidin-1-yl]-2-phenylsulfanylethanone?
The InChIKey is ANYJPBCLVRVLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNOS/c15-9-8-12-5-4-10-16(12)14(17)11-18-13-6-2-1-3-7-13/h1-3,6-7,12H,4-5,8-11H2.
What are the key properties of 1-[2-(2-bromoethyl)pyrrolidin-1-yl]-2-phenylsulfanylethanone?
1-[2-(2-bromoethyl)pyrrolidin-1-yl]-2-phenylsulfanylethanone has a molecular weight of 328.27 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bromoethyl)pyrrolidin-1-yl]-2-phenylsulfanylethanone is sourced from PubChem (CID 112748355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).