S-[[1-[(2-fluoro-6-methoxyphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate

C15H18FNO3S — CID 168666934

IUPACS-[[1-[(2-fluoro-6-methoxyphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCOc1cccc(F)c1CN1CC(CSC(C)=O)CC1=O
InChIInChI=1S/C15H18FNO3S/c1-10(18)21-9-11-6-15(19)17(7-11)8-12-13(16)4-3-5-14(12)20-2/h3-5,11H,6-9H2,1-2H3
InChIKeyIAAKEFRZRZMKEE-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.46
Rot. Bonds5

About S-[[1-[(2-fluoro-6-methoxyphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate

S-[[1-[(2-fluoro-6-methoxyphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168666934) has the molecular formula C15H18FNO3S and a molecular weight of 311.38 g/mol. Its IUPAC name is S-[[1-[(2-fluoro-6-methoxyphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[1-[(2-fluoro-6-methoxyphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168666934
Molecular FormulaC15H18FNO3S
Molecular Weight311.38 g/mol
Exact Mass311.10
IUPAC NameS-[[1-[(2-fluoro-6-methoxyphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCOc1cccc(F)c1CN1CC(CSC(C)=O)CC1=O
InChIInChI=1S/C15H18FNO3S/c1-10(18)21-9-11-6-15(19)17(7-11)8-12-13(16)4-3-5-14(12)20-2/h3-5,11H,6-9H2,1-2H3
InChIKeyIAAKEFRZRZMKEE-UHFFFAOYSA-N
XLogP2.46
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-[[1-[(2-fluoro-6-methoxyphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate 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

S-[[1-[(2-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666875
S-[[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667718
4-(bromomethyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]pyrrolidin-2-one
CID 168504265
S-[[1-[(2,5-dimethoxyphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666820
S-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667330
S-[[1-[(2-aminophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667773
S-[[1-[(2,4-dichlorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667765
S-[[5-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]methyl] ethanethioate
CID 168667757
S-[[1-(furan-3-ylmethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667851
S-[[5-oxo-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168667854
S-[[1-[(3-methyl-2-pyridinyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667374
1-[(2,6-difluorophenyl)methyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671051

Frequently Asked Questions

What is the IUPAC name of S-[[1-[(2-fluoro-6-methoxyphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[1-[(2-fluoro-6-methoxyphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate (CID 168666934) is S-[[1-[(2-fluoro-6-methoxyphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[1-[(2-fluoro-6-methoxyphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[1-[(2-fluoro-6-methoxyphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate is COc1cccc(F)c1CN1CC(CSC(C)=O)CC1=O.
What is the InChIKey of S-[[1-[(2-fluoro-6-methoxyphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is IAAKEFRZRZMKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO3S/c1-10(18)21-9-11-6-15(19)17(7-11)8-12-13(16)4-3-5-14(12)20-2/h3-5,11H,6-9H2,1-2H3.
What are the key properties of S-[[1-[(2-fluoro-6-methoxyphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
S-[[1-[(2-fluoro-6-methoxyphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 311.38 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[1-[(2-fluoro-6-methoxyphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168666934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).