1-[2-(3,5-difluorophenyl)ethyl]-4-sulfanylpyrrolidin-2-one

C12H13F2NOS — CID 168709394

IUPAC1-[2-(3,5-difluorophenyl)ethyl]-4-sulfanylpyrrolidin-2-one
SMILESO=C1CC(S)CN1CCc1cc(F)cc(F)c1
InChIInChI=1S/C12H13F2NOS/c13-9-3-8(4-10(14)5-9)1-2-15-7-11(17)6-12(15)16/h3-5,11,17H,1-2,6-7H2
InChIKeyZWHSOVYWXXWHJX-UHFFFAOYSA-N
MW257.30 g/mol
LogP2.04
Rot. Bonds3

About 1-[2-(3,5-difluorophenyl)ethyl]-4-sulfanylpyrrolidin-2-one

1-[2-(3,5-difluorophenyl)ethyl]-4-sulfanylpyrrolidin-2-one (PubChem CID 168709394) has the molecular formula C12H13F2NOS and a molecular weight of 257.30 g/mol. Its IUPAC name is 1-[2-(3,5-difluorophenyl)ethyl]-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-(3,5-difluorophenyl)ethyl]-4-sulfanylpyrrolidin-2-one
PubChem CID168709394
Molecular FormulaC12H13F2NOS
Molecular Weight257.30 g/mol
Exact Mass257.07
IUPAC Name1-[2-(3,5-difluorophenyl)ethyl]-4-sulfanylpyrrolidin-2-one
SMILESO=C1CC(S)CN1CCc1cc(F)cc(F)c1
InChIInChI=1S/C12H13F2NOS/c13-9-3-8(4-10(14)5-9)1-2-15-7-11(17)6-12(15)16/h3-5,11,17H,1-2,6-7H2
InChIKeyZWHSOVYWXXWHJX-UHFFFAOYSA-N
XLogP2.04
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.30
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-[2-(3,5-difluorophenyl)ethyl]-4-sulfanylpyrrolidin-2-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

4-sulfanyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one
CID 168709403
1-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethyl]-4-sulfanylpyrrolidin-2-one
CID 168708638
1-[2-(1H-pyrrol-3-yl)ethyl]-4-sulfanylpyrrolidin-2-one
CID 168709391
1-(2-naphthalen-2-ylethyl)-4-sulfanylpyrrolidin-2-one
CID 168709400
1-[2-(4-methoxyphenyl)ethyl]-4-sulfanylpyrrolidin-2-one
CID 168708660
1-[2-(4-propan-2-ylphenyl)ethyl]-4-sulfanylpyrrolidin-2-one
CID 168708082
1-(2-hydroxyethyl)-4-sulfanylpyrrolidin-2-one
CID 168709345
1-(2,2-difluoroethyl)-4-sulfanylpyrrolidin-2-one
CID 168709258
1-(2-naphthalen-1-ylethyl)-4-sulfanylpyrrolidin-2-one
CID 168709415
1-[2-(1,3-oxazol-5-yl)ethyl]-4-sulfanylpyrrolidin-2-one
CID 168709427
1-(6-hydroxyhexyl)-4-sulfanylpyrrolidin-2-one
CID 168709296
1-[[4-(3-fluorophenoxy)phenyl]methyl]-4-sulfanylpyrrolidin-2-one
CID 22292890

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-difluorophenyl)ethyl]-4-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-[2-(3,5-difluorophenyl)ethyl]-4-sulfanylpyrrolidin-2-one (CID 168709394) is 1-[2-(3,5-difluorophenyl)ethyl]-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-[2-(3,5-difluorophenyl)ethyl]-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-[2-(3,5-difluorophenyl)ethyl]-4-sulfanylpyrrolidin-2-one is O=C1CC(S)CN1CCc1cc(F)cc(F)c1.
What is the InChIKey of 1-[2-(3,5-difluorophenyl)ethyl]-4-sulfanylpyrrolidin-2-one?
The InChIKey is ZWHSOVYWXXWHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NOS/c13-9-3-8(4-10(14)5-9)1-2-15-7-11(17)6-12(15)16/h3-5,11,17H,1-2,6-7H2.
What are the key properties of 1-[2-(3,5-difluorophenyl)ethyl]-4-sulfanylpyrrolidin-2-one?
1-[2-(3,5-difluorophenyl)ethyl]-4-sulfanylpyrrolidin-2-one has a molecular weight of 257.30 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-difluorophenyl)ethyl]-4-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 168709394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).