5-ethoxy-3,3-bis(phenylsulfanyl)pyrrolidin-2-one

C18H19NO2S2 — CID 13145915

IUPAC5-ethoxy-3,3-bis(phenylsulfanyl)pyrrolidin-2-one
SMILESCCOC1CC(Sc2ccccc2)(Sc2ccccc2)C(=O)N1
InChIInChI=1S/C18H19NO2S2/c1-2-21-16-13-18(17(20)19-16,22-14-9-5-3-6-10-14)23-15-11-7-4-8-12-15/h3-12,16H,2,13H2,1H3,(H,19,20)
InChIKeyITNNXXXRBDXHPK-UHFFFAOYSA-N
MW345.49 g/mol
LogP4.15
Rot. Bonds6

About 5-ethoxy-3,3-bis(phenylsulfanyl)pyrrolidin-2-one

5-ethoxy-3,3-bis(phenylsulfanyl)pyrrolidin-2-one (PubChem CID 13145915) has the molecular formula C18H19NO2S2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 5-ethoxy-3,3-bis(phenylsulfanyl)pyrrolidin-2-one.

Molecular Properties

Compound Name5-ethoxy-3,3-bis(phenylsulfanyl)pyrrolidin-2-one
PubChem CID13145915
Molecular FormulaC18H19NO2S2
Molecular Weight345.49 g/mol
Exact Mass345.09
IUPAC Name5-ethoxy-3,3-bis(phenylsulfanyl)pyrrolidin-2-one
SMILESCCOC1CC(Sc2ccccc2)(Sc2ccccc2)C(=O)N1
InChIInChI=1S/C18H19NO2S2/c1-2-21-16-13-18(17(20)19-16,22-14-9-5-3-6-10-14)23-15-11-7-4-8-12-15/h3-12,16H,2,13H2,1H3,(H,19,20)
InChIKeyITNNXXXRBDXHPK-UHFFFAOYSA-N
XLogP4.15
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(5R)-5-ethoxypyrrolidin-2-one
CID 7098910
ethyl 2-oxo-1-phenylsulfanyl-8-azabicyclo[5.1.0]octane-8-carboxylate
CID 177427395
3,3-diethyl-4-phenylsulfanylazetidin-2-one
CID 11368343
(6R)-6-ethoxy-4,4-dimethyl-1,3-diazinane-2-thione
CID 685374
3-diethoxyphosphoryl-3-phenylsulfanyl-2-thiabicyclo[2.2.1]hept-5-ene
CID 129043553
5-benzyl-2-ethoxy-6-azaspiro[3.4]octan-7-one
CID 106824684
(5R)-7-phenyl-1-phenylsulfanyl-3-azabicyclo[3.2.0]heptane-2,4-dione
CID 137395416
(1-ethylcyclopropyl)sulfanylbenzene
CID 12836417
ethyl (5S)-5-methyl-1-phenylsulfanylcyclohex-3-ene-1-carboxylate
CID 90367073
2,2-bis(phenylsulfanyl)cyclohexan-1-one
CID 15577924
2-(4-ethoxycyclohexyl)ethynylsulfanylbenzene;pentahydrofluoride
CID 67939393
(5S)-5-methyl-3-[[(2S)-oxiran-2-yl]methyl]-3-phenylsulfanyloxolan-2-one
CID 24795590

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-3,3-bis(phenylsulfanyl)pyrrolidin-2-one?
The IUPAC name of 5-ethoxy-3,3-bis(phenylsulfanyl)pyrrolidin-2-one (CID 13145915) is 5-ethoxy-3,3-bis(phenylsulfanyl)pyrrolidin-2-one.
What is the SMILES notation for 5-ethoxy-3,3-bis(phenylsulfanyl)pyrrolidin-2-one?
The canonical SMILES for 5-ethoxy-3,3-bis(phenylsulfanyl)pyrrolidin-2-one is CCOC1CC(Sc2ccccc2)(Sc2ccccc2)C(=O)N1.
What is the InChIKey of 5-ethoxy-3,3-bis(phenylsulfanyl)pyrrolidin-2-one?
The InChIKey is ITNNXXXRBDXHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2S2/c1-2-21-16-13-18(17(20)19-16,22-14-9-5-3-6-10-14)23-15-11-7-4-8-12-15/h3-12,16H,2,13H2,1H3,(H,19,20).
What are the key properties of 5-ethoxy-3,3-bis(phenylsulfanyl)pyrrolidin-2-one?
5-ethoxy-3,3-bis(phenylsulfanyl)pyrrolidin-2-one has a molecular weight of 345.49 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-3,3-bis(phenylsulfanyl)pyrrolidin-2-one is sourced from PubChem (CID 13145915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).