1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride

C11H12FNO3S2 — CID 168714211

IUPAC1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESCSc1ccc(N2CC(S(=O)(=O)F)CC2=O)cc1
InChIInChI=1S/C11H12FNO3S2/c1-17-9-4-2-8(3-5-9)13-7-10(6-11(13)14)18(12,15)16/h2-5,10H,6-7H2,1H3
InChIKeyITQZMULATWUYAW-UHFFFAOYSA-N
MW289.35 g/mol
LogP1.81
Rot. Bonds3

About 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride

1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride (PubChem CID 168714211) has the molecular formula C11H12FNO3S2 and a molecular weight of 289.35 g/mol. Its IUPAC name is 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride.

Molecular Properties

Compound Name1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
PubChem CID168714211
Molecular FormulaC11H12FNO3S2
Molecular Weight289.35 g/mol
Exact Mass289.02
IUPAC Name1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESCSc1ccc(N2CC(S(=O)(=O)F)CC2=O)cc1
InChIInChI=1S/C11H12FNO3S2/c1-17-9-4-2-8(3-5-9)13-7-10(6-11(13)14)18(12,15)16/h2-5,10H,6-7H2,1H3
InChIKeyITQZMULATWUYAW-UHFFFAOYSA-N
XLogP1.81
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride 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

1-[4-(2-methylsulfanylethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714210
5-oxo-1-(4-phenylphenyl)pyrrolidine-3-sulfonyl fluoride
CID 168715472
5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidine-3-sulfonyl fluoride
CID 168715991
1-(3,4-difluorophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715421
1-[4-(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168716006
1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168713785
5-oxo-1-[4-(1,2,4-triazol-1-yl)phenyl]pyrrolidine-3-sulfonyl fluoride
CID 168715480
1-(3-bromo-4-fluorophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715381
1-(4-iodo-3-methylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714313
1-[4-(cyanomethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715996
1-[4-(4-bromophenoxy)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715505
1-[4-(2-methoxyethoxy)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714015

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The IUPAC name of 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride (CID 168714211) is 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride.
What is the SMILES notation for 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The canonical SMILES for 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride is CSc1ccc(N2CC(S(=O)(=O)F)CC2=O)cc1.
What is the InChIKey of 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The InChIKey is ITQZMULATWUYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO3S2/c1-17-9-4-2-8(3-5-9)13-7-10(6-11(13)14)18(12,15)16/h2-5,10H,6-7H2,1H3.
What are the key properties of 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride?
1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride has a molecular weight of 289.35 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride is sourced from PubChem (CID 168714211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).