S-[[(2R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl] ethanethioate

C14H19NO4S2 — CID 15895345

IUPACS-[[(2R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl] ethanethioate
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@@H]2CSC(C)=O)cc1
InChIInChI=1S/C14H19NO4S2/c1-11(16)20-10-12-4-3-9-15(12)21(17,18)14-7-5-13(19-2)6-8-14/h5-8,12H,3-4,9-10H2,1-2H3/t12-/m1/s1
InChIKeyYBIYAIXERMJWNN-GFCCVEGCSA-N
MW329.44 g/mol
LogP2.13
Rot. Bonds5

About S-[[(2R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl] ethanethioate

S-[[(2R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl] ethanethioate (PubChem CID 15895345) has the molecular formula C14H19NO4S2 and a molecular weight of 329.44 g/mol. Its IUPAC name is S-[[(2R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[(2R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl] ethanethioate
PubChem CID15895345
Molecular FormulaC14H19NO4S2
Molecular Weight329.44 g/mol
Exact Mass329.08
IUPAC NameS-[[(2R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl] ethanethioate
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@@H]2CSC(C)=O)cc1
InChIInChI=1S/C14H19NO4S2/c1-11(16)20-10-12-4-3-9-15(12)21(17,18)14-7-5-13(19-2)6-8-14/h5-8,12H,3-4,9-10H2,1-2H3/t12-/m1/s1
InChIKeyYBIYAIXERMJWNN-GFCCVEGCSA-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'}

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Related Compounds

2-ethyl-1-(4-methoxyphenyl)sulfonylpyrrolidine
CID 110429014
2-(bromomethyl)-1-(4-methoxyphenyl)sulfonylpiperidine
CID 80676501
2-[2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]ethoxy]acetic acid
CID 59746443
N'-cyclopropyl-N-[[(2R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 7286315
N-cycloheptyl-2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide
CID 16826844
N'-[(4-chlorophenyl)methyl]-N-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 41222672
(2-amino-2-oxoethyl) (2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 11934998
N-[[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]-4-(trifluoromethyl)benzamide
CID 16829927
N'-(3,5-dimethylphenyl)-N-[[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 16829914
N-[2-(diethylamino)ethyl]-N'-[[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 16812794
(4-methoxyphenyl)-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
CID 110394931
3-chloro-N-[[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]benzamide
CID 16829934

Frequently Asked Questions

What is the IUPAC name of S-[[(2R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl] ethanethioate?
The IUPAC name of S-[[(2R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl] ethanethioate (CID 15895345) is S-[[(2R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[(2R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl] ethanethioate?
The canonical SMILES for S-[[(2R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl] ethanethioate is COc1ccc(S(=O)(=O)N2CCC[C@@H]2CSC(C)=O)cc1.
What is the InChIKey of S-[[(2R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl] ethanethioate?
The InChIKey is YBIYAIXERMJWNN-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H19NO4S2/c1-11(16)20-10-12-4-3-9-15(12)21(17,18)14-7-5-13(19-2)6-8-14/h5-8,12H,3-4,9-10H2,1-2H3/t12-/m1/s1.
What are the key properties of S-[[(2R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl] ethanethioate?
S-[[(2R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl] 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-[[(2R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl] ethanethioate is sourced from PubChem (CID 15895345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).