1-ethylsulfonyl-3-(phenylsulfanylmethyl)pyrrolidine

C13H19NO2S2 — CID 71997177

IUPAC1-ethylsulfonyl-3-(phenylsulfanylmethyl)pyrrolidine
SMILESCCS(=O)(=O)N1CCC(CSc2ccccc2)C1
InChIInChI=1S/C13H19NO2S2/c1-2-18(15,16)14-9-8-12(10-14)11-17-13-6-4-3-5-7-13/h3-7,12H,2,8-11H2,1H3
InChIKeyIIQLMYKIILYIRL-UHFFFAOYSA-N
MW285.43 g/mol
LogP2.45
Rot. Bonds5

About 1-ethylsulfonyl-3-(phenylsulfanylmethyl)pyrrolidine

1-ethylsulfonyl-3-(phenylsulfanylmethyl)pyrrolidine (PubChem CID 71997177) has the molecular formula C13H19NO2S2 and a molecular weight of 285.43 g/mol. Its IUPAC name is 1-ethylsulfonyl-3-(phenylsulfanylmethyl)pyrrolidine.

Molecular Properties

Compound Name1-ethylsulfonyl-3-(phenylsulfanylmethyl)pyrrolidine
PubChem CID71997177
Molecular FormulaC13H19NO2S2
Molecular Weight285.43 g/mol
Exact Mass285.09
IUPAC Name1-ethylsulfonyl-3-(phenylsulfanylmethyl)pyrrolidine
SMILESCCS(=O)(=O)N1CCC(CSc2ccccc2)C1
InChIInChI=1S/C13H19NO2S2/c1-2-18(15,16)14-9-8-12(10-14)11-17-13-6-4-3-5-7-13/h3-7,12H,2,8-11H2,1H3
InChIKeyIIQLMYKIILYIRL-UHFFFAOYSA-N
XLogP2.45
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(Benzenesulfonyl)ethyl]-3-methylpiperidine
CID 2818768
3-[Methyl(phenylsulfonyl)amino]thiolane-1,1-dione
CID 3152342
1-{[4-(Methylsulfanyl)phenyl]sulfonyl}pyrrolidine
CID 967574
4-fluoro-N-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)benzenesulfonamide
CID 2984485
1-(2-(Phenylsulfonyl)ethyl)pyrrolidine
CID 2778353
4-(benzenesulfonyl)-N,N-dimethylbutan-1-amine
CID 73351203
Pyrrolidine, 1-(2-(phenylsulfinyl)ethyl)-, hydrochloride
CID 3042245
3-(Phenylsulfonyl)pyrrolidine hydrochloride
CID 44118718
N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-propylbenzenesulfonamide
CID 18083639
1-[2-(1,1-Dioxo-1H-1lambda*6*-benzo[b]thiophen-3-ylsulfanyl)-ethyl]-pyrrolidine
CID 769736
2-(benzenesulfonyl)-N,N-diethylethanamine
CID 15579151
3-{Butyl[(4-methylphenyl)sulfonyl]amino}thiolane-1,1-dione
CID 2857218

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-3-(phenylsulfanylmethyl)pyrrolidine?
The IUPAC name of 1-ethylsulfonyl-3-(phenylsulfanylmethyl)pyrrolidine (CID 71997177) is 1-ethylsulfonyl-3-(phenylsulfanylmethyl)pyrrolidine.
What is the SMILES notation for 1-ethylsulfonyl-3-(phenylsulfanylmethyl)pyrrolidine?
The canonical SMILES for 1-ethylsulfonyl-3-(phenylsulfanylmethyl)pyrrolidine is CCS(=O)(=O)N1CCC(CSc2ccccc2)C1.
What is the InChIKey of 1-ethylsulfonyl-3-(phenylsulfanylmethyl)pyrrolidine?
The InChIKey is IIQLMYKIILYIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S2/c1-2-18(15,16)14-9-8-12(10-14)11-17-13-6-4-3-5-7-13/h3-7,12H,2,8-11H2,1H3.
What are the key properties of 1-ethylsulfonyl-3-(phenylsulfanylmethyl)pyrrolidine?
1-ethylsulfonyl-3-(phenylsulfanylmethyl)pyrrolidine has a molecular weight of 285.43 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-3-(phenylsulfanylmethyl)pyrrolidine is sourced from PubChem (CID 71997177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).