2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone

C13H15BrFNOS — CID 113218288

IUPAC2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CSCc1ccc(Br)cc1F)N1CCCC1
InChIInChI=1S/C13H15BrFNOS/c14-11-4-3-10(12(15)7-11)8-18-9-13(17)16-5-1-2-6-16/h3-4,7H,1-2,5-6,8-9H2
InChIKeyKUPRSHHHIZKHJB-UHFFFAOYSA-N
MW332.24 g/mol
LogP3.44
Rot. Bonds4

About 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone

2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone (PubChem CID 113218288) has the molecular formula C13H15BrFNOS and a molecular weight of 332.24 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone
PubChem CID113218288
Molecular FormulaC13H15BrFNOS
Molecular Weight332.24 g/mol
Exact Mass331.00
IUPAC Name2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CSCc1ccc(Br)cc1F)N1CCCC1
InChIInChI=1S/C13H15BrFNOS/c14-11-4-3-10(12(15)7-11)8-18-9-13(17)16-5-1-2-6-16/h3-4,7H,1-2,5-6,8-9H2
InChIKeyKUPRSHHHIZKHJB-UHFFFAOYSA-N
XLogP3.44
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 134016972
3-[(4-bromo-2-fluorophenyl)methylsulfanyl]propanoic acid
CID 43385171
N-(4-acetamidophenyl)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]acetamide
CID 134016970
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-piperidin-1-ylethanone
CID 838643
2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 100520841
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(2,4-difluorophenyl)acetamide
CID 134016978
1-(4-bromophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylethanone
CID 4572688
2-(4-bromo-2-methylphenyl)-1-piperidin-1-ylethanone
CID 166638846
1-(azetidin-1-yl)-2-(4-bromo-2-fluorophenoxy)ethanone
CID 78799892
2-[(3-amino-5-bromophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone
CID 114235926
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]ethanamine
CID 43438727
azocan-1-yl-(5-bromo-2-fluorophenyl)methanone
CID 28801538

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone (CID 113218288) is 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone is O=C(CSCc1ccc(Br)cc1F)N1CCCC1.
What is the InChIKey of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone?
The InChIKey is KUPRSHHHIZKHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNOS/c14-11-4-3-10(12(15)7-11)8-18-9-13(17)16-5-1-2-6-16/h3-4,7H,1-2,5-6,8-9H2.
What are the key properties of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone?
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone has a molecular weight of 332.24 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 113218288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).