methyl 2-[1-[(E)-2-phenylethenyl]sulfonylpyrrolidin-3-yl]sulfanylacetate

C15H19NO4S2 — CID 86264300

IUPACmethyl 2-[1-[(E)-2-phenylethenyl]sulfonylpyrrolidin-3-yl]sulfanylacetate
SMILESCOC(=O)CSC1CCN(S(=O)(=O)/C=C/c2ccccc2)C1
InChIInChI=1S/C15H19NO4S2/c1-20-15(17)12-21-14-7-9-16(11-14)22(18,19)10-8-13-5-3-2-4-6-13/h2-6,8,10,14H,7,9,11-12H2,1H3/b10-8+
InChIKeyCJENWCIVSNSVPM-CSKARUKUSA-N
MW341.45 g/mol
LogP1.97
Rot. Bonds6

About methyl 2-[1-[(E)-2-phenylethenyl]sulfonylpyrrolidin-3-yl]sulfanylacetate

methyl 2-[1-[(E)-2-phenylethenyl]sulfonylpyrrolidin-3-yl]sulfanylacetate (PubChem CID 86264300) has the molecular formula C15H19NO4S2 and a molecular weight of 341.45 g/mol. Its IUPAC name is methyl 2-[1-[(E)-2-phenylethenyl]sulfonylpyrrolidin-3-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[1-[(E)-2-phenylethenyl]sulfonylpyrrolidin-3-yl]sulfanylacetate
PubChem CID86264300
Molecular FormulaC15H19NO4S2
Molecular Weight341.45 g/mol
Exact Mass341.08
IUPAC Namemethyl 2-[1-[(E)-2-phenylethenyl]sulfonylpyrrolidin-3-yl]sulfanylacetate
SMILESCOC(=O)CSC1CCN(S(=O)(=O)/C=C/c2ccccc2)C1
InChIInChI=1S/C15H19NO4S2/c1-20-15(17)12-21-14-7-9-16(11-14)22(18,19)10-8-13-5-3-2-4-6-13/h2-6,8,10,14H,7,9,11-12H2,1H3/b10-8+
InChIKeyCJENWCIVSNSVPM-CSKARUKUSA-N
XLogP1.97
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 2-((1-((3-(trifluoromethyl)benzyl)sulfonyl)pyrrolidin-3-yl)thio)acetate
CID 86264316
methyl [(S)-1-(o-fluorophenylsulfonyl)-3-pyrrolidinylthio]acetate
CID 99982601
methyl [(S)-1-[m-(trifluoromethyl)phenylsulfonyl]-3-pyrrolidinylthio]acetate
CID 99982698
3-(Methylsulfonyl)-1-(phenethylsulfonyl)pyrrolidine
CID 71805535
methyl [(S)-1-[2-(benzylthio)acetyl]-3-pyrrolidinylthio]acetate
CID 99982114
(3S)-3-methylsulfonyl-1-(2-phenylethylsulfonyl)pyrrolidine
CID 97414928
1-((4-Fluorobenzyl)sulfonyl)-3-(methylsulfonyl)pyrrolidine
CID 71805538
Methyl 2-((1-((2-fluorophenyl)sulfonyl)pyrrolidin-3-yl)thio)acetate
CID 86264298
Methyl 2-((1-((4-fluoro-3-methylphenyl)sulfonyl)pyrrolidin-3-yl)thio)acetate
CID 86264303
Methyl 2-((1-((3-(trifluoromethyl)phenyl)sulfonyl)pyrrolidin-3-yl)thio)acetate
CID 86264309
1-((3-Fluorobenzyl)sulfonyl)-3-(methylsulfonyl)pyrrolidine
CID 90584691
(3R)-1-[(4-fluorophenyl)methylsulfonyl]-3-methylsulfonylpyrrolidine
CID 97414929

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(E)-2-phenylethenyl]sulfonylpyrrolidin-3-yl]sulfanylacetate?
The IUPAC name of methyl 2-[1-[(E)-2-phenylethenyl]sulfonylpyrrolidin-3-yl]sulfanylacetate (CID 86264300) is methyl 2-[1-[(E)-2-phenylethenyl]sulfonylpyrrolidin-3-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[1-[(E)-2-phenylethenyl]sulfonylpyrrolidin-3-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[1-[(E)-2-phenylethenyl]sulfonylpyrrolidin-3-yl]sulfanylacetate is COC(=O)CSC1CCN(S(=O)(=O)/C=C/c2ccccc2)C1.
What is the InChIKey of methyl 2-[1-[(E)-2-phenylethenyl]sulfonylpyrrolidin-3-yl]sulfanylacetate?
The InChIKey is CJENWCIVSNSVPM-CSKARUKUSA-N. The full InChI is InChI=1S/C15H19NO4S2/c1-20-15(17)12-21-14-7-9-16(11-14)22(18,19)10-8-13-5-3-2-4-6-13/h2-6,8,10,14H,7,9,11-12H2,1H3/b10-8+.
What are the key properties of methyl 2-[1-[(E)-2-phenylethenyl]sulfonylpyrrolidin-3-yl]sulfanylacetate?
methyl 2-[1-[(E)-2-phenylethenyl]sulfonylpyrrolidin-3-yl]sulfanylacetate has a molecular weight of 341.45 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(E)-2-phenylethenyl]sulfonylpyrrolidin-3-yl]sulfanylacetate is sourced from PubChem (CID 86264300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).