S-[(3S)-1-(4-ethoxyphenyl)sulfonylpyrrolidin-3-yl] ethanethioate

C14H19NO4S2 — CID 89169637

IUPACS-[(3S)-1-(4-ethoxyphenyl)sulfonylpyrrolidin-3-yl] ethanethioate
SMILESCCOc1ccc(S(=O)(=O)N2CC[C@H](SC(C)=O)C2)cc1
InChIInChI=1S/C14H19NO4S2/c1-3-19-12-4-6-14(7-5-12)21(17,18)15-9-8-13(10-15)20-11(2)16/h4-7,13H,3,8-10H2,1-2H3/t13-/m0/s1
InChIKeyVAFGKWGKJGSSJM-ZDUSSCGKSA-N
MW329.44 g/mol
LogP2.13
Rot. Bonds5

About S-[(3S)-1-(4-ethoxyphenyl)sulfonylpyrrolidin-3-yl] ethanethioate

S-[(3S)-1-(4-ethoxyphenyl)sulfonylpyrrolidin-3-yl] ethanethioate (PubChem CID 89169637) has the molecular formula C14H19NO4S2 and a molecular weight of 329.44 g/mol. Its IUPAC name is S-[(3S)-1-(4-ethoxyphenyl)sulfonylpyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[(3S)-1-(4-ethoxyphenyl)sulfonylpyrrolidin-3-yl] ethanethioate
PubChem CID89169637
Molecular FormulaC14H19NO4S2
Molecular Weight329.44 g/mol
Exact Mass329.08
IUPAC NameS-[(3S)-1-(4-ethoxyphenyl)sulfonylpyrrolidin-3-yl] ethanethioate
SMILESCCOc1ccc(S(=O)(=O)N2CC[C@H](SC(C)=O)C2)cc1
InChIInChI=1S/C14H19NO4S2/c1-3-19-12-4-6-14(7-5-12)21(17,18)15-9-8-13(10-15)20-11(2)16/h4-7,13H,3,8-10H2,1-2H3/t13-/m0/s1
InChIKeyVAFGKWGKJGSSJM-ZDUSSCGKSA-N
XLogP2.13
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-[(3S)-1-(4-ethoxyphenyl)sulfonylpyrrolidin-3-yl] 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-[(3S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl] ethanethioate
CID 140997187
(3R)-1-(4-ethoxyphenyl)sulfonylpyrrolidin-3-ol
CID 66291356
1-[4-[1-(4-ethoxyphenyl)sulfonylpyrrolidin-3-yl]piperidin-1-yl]ethanone
CID 91921334
(3R)-1-(4-ethoxyphenyl)sulfonylpyrrolidine-3-thiol
CID 88954947
(3S,4S)-1-(4-ethoxyphenyl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid
CID 135090575
1-[1-(4-ethoxyphenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 115966431
1-(4-ethoxyphenyl)sulfonylpyrrolidine-3,4-diol
CID 106672603
azepan-1-yl-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]methanone
CID 35062852
1-(4-ethoxyphenyl)sulfonyl-N-pentan-2-ylpiperidine-4-carboxamide
CID 18082324
1-(4-ethoxyphenyl)sulfonyl-4-methylsulfonylpiperidine
CID 90585227
methyl N-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]carbamate
CID 110823359
1-(4-ethoxyphenyl)sulfonyl-N-ethylpiperidine-3-carboxamide
CID 2986012

Frequently Asked Questions

What is the IUPAC name of S-[(3S)-1-(4-ethoxyphenyl)sulfonylpyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[(3S)-1-(4-ethoxyphenyl)sulfonylpyrrolidin-3-yl] ethanethioate (CID 89169637) is S-[(3S)-1-(4-ethoxyphenyl)sulfonylpyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[(3S)-1-(4-ethoxyphenyl)sulfonylpyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[(3S)-1-(4-ethoxyphenyl)sulfonylpyrrolidin-3-yl] ethanethioate is CCOc1ccc(S(=O)(=O)N2CC[C@H](SC(C)=O)C2)cc1.
What is the InChIKey of S-[(3S)-1-(4-ethoxyphenyl)sulfonylpyrrolidin-3-yl] ethanethioate?
The InChIKey is VAFGKWGKJGSSJM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H19NO4S2/c1-3-19-12-4-6-14(7-5-12)21(17,18)15-9-8-13(10-15)20-11(2)16/h4-7,13H,3,8-10H2,1-2H3/t13-/m0/s1.
What are the key properties of S-[(3S)-1-(4-ethoxyphenyl)sulfonylpyrrolidin-3-yl] ethanethioate?
S-[(3S)-1-(4-ethoxyphenyl)sulfonylpyrrolidin-3-yl] ethanethioate has a molecular weight of 329.44 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3S)-1-(4-ethoxyphenyl)sulfonylpyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 89169637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).