2-(2-amino-5-fluorophenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one

C13H17FN2OS — CID 79144117

IUPAC2-(2-amino-5-fluorophenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(Sc1cc(F)ccc1N)C(=O)N1CCCC1
InChIInChI=1S/C13H17FN2OS/c1-9(13(17)16-6-2-3-7-16)18-12-8-10(14)4-5-11(12)15/h4-5,8-9H,2-3,6-7,15H2,1H3
InChIKeyTYGSYZHVWYFGES-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.51
Rot. Bonds3

About 2-(2-amino-5-fluorophenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one

2-(2-amino-5-fluorophenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 79144117) has the molecular formula C13H17FN2OS and a molecular weight of 268.36 g/mol. Its IUPAC name is 2-(2-amino-5-fluorophenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-(2-amino-5-fluorophenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
PubChem CID79144117
Molecular FormulaC13H17FN2OS
Molecular Weight268.36 g/mol
Exact Mass268.10
IUPAC Name2-(2-amino-5-fluorophenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(Sc1cc(F)ccc1N)C(=O)N1CCCC1
InChIInChI=1S/C13H17FN2OS/c1-9(13(17)16-6-2-3-7-16)18-12-8-10(14)4-5-11(12)15/h4-5,8-9H,2-3,6-7,15H2,1H3
InChIKeyTYGSYZHVWYFGES-UHFFFAOYSA-N
XLogP2.51
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2-amino-5-fluorophenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one 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-(2-amino-5-fluorophenyl)sulfanyl-1-piperidin-1-ylpropan-1-one
CID 79148707
2-(2-amino-4-fluorophenyl)sulfanyl-1-(azepan-1-yl)propan-1-one
CID 43304287
2-(2-amino-5-methoxyphenyl)sulfanyl-1-(azepan-1-yl)propan-1-one
CID 79515202
2-(2-amino-4-chlorophenyl)sulfanyl-1-(azepan-1-yl)propan-1-one
CID 43117482
2-(4-amino-3-chlorophenyl)sulfanyl-1-piperidin-1-ylpropan-1-one
CID 79149876
2-(4-amino-3-methylphenyl)sulfanyl-1-piperidin-1-ylpropan-1-one
CID 79147877
2-(4-amino-2-chlorophenyl)sulfanyl-1-piperidin-1-ylpropan-1-one
CID 43305442
2-(2-amino-5-fluorophenyl)sulfonyl-1-pyrrolidin-1-ylpropan-1-one
CID 81183690
2-(2-amino-5-fluorophenyl)sulfanyl-N-cyclohexylpropanamide
CID 79148883
(2S)-1-(azepan-1-yl)-2-(4-chlorophenyl)sulfanylpropan-1-one
CID 92662148
(2R)-2-(4-chlorophenyl)sulfanyl-1-piperidin-1-ylpropan-1-one
CID 785177
(2S)-1-(azepan-1-yl)-2-phenylsulfanylpropan-1-one
CID 28771690

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-fluorophenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 2-(2-amino-5-fluorophenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one (CID 79144117) is 2-(2-amino-5-fluorophenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 2-(2-amino-5-fluorophenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 2-(2-amino-5-fluorophenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one is CC(Sc1cc(F)ccc1N)C(=O)N1CCCC1.
What is the InChIKey of 2-(2-amino-5-fluorophenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is TYGSYZHVWYFGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2OS/c1-9(13(17)16-6-2-3-7-16)18-12-8-10(14)4-5-11(12)15/h4-5,8-9H,2-3,6-7,15H2,1H3.
What are the key properties of 2-(2-amino-5-fluorophenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one?
2-(2-amino-5-fluorophenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 268.36 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-fluorophenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 79144117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).