S-[[1-[4-(2-methylsulfanylethyl)phenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate

C16H21NO2S2 — CID 168666968

IUPACS-[[1-[4-(2-methylsulfanylethyl)phenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCSCCc1ccc(N2CC(CSC(C)=O)CC2=O)cc1
InChIInChI=1S/C16H21NO2S2/c1-12(18)21-11-14-9-16(19)17(10-14)15-5-3-13(4-6-15)7-8-20-2/h3-6,14H,7-11H2,1-2H3
InChIKeyDLKNWTRYXWDQPZ-UHFFFAOYSA-N
MW323.48 g/mol
LogP3.22
Rot. Bonds6

About S-[[1-[4-(2-methylsulfanylethyl)phenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate

S-[[1-[4-(2-methylsulfanylethyl)phenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168666968) has the molecular formula C16H21NO2S2 and a molecular weight of 323.48 g/mol. Its IUPAC name is S-[[1-[4-(2-methylsulfanylethyl)phenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[1-[4-(2-methylsulfanylethyl)phenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168666968
Molecular FormulaC16H21NO2S2
Molecular Weight323.48 g/mol
Exact Mass323.10
IUPAC NameS-[[1-[4-(2-methylsulfanylethyl)phenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCSCCc1ccc(N2CC(CSC(C)=O)CC2=O)cc1
InChIInChI=1S/C16H21NO2S2/c1-12(18)21-11-14-9-16(19)17(10-14)15-5-3-13(4-6-15)7-8-20-2/h3-6,14H,7-11H2,1-2H3
InChIKeyDLKNWTRYXWDQPZ-UHFFFAOYSA-N
XLogP3.22
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667124
S-[[5-oxo-1-(4-sulfanylphenyl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168668268
S-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668249
S-[[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]methyl] ethanethioate
CID 168668762
4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzenesulfonic acid
CID 168668269
methyl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168666701
S-[[5-oxo-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-3-yl]methyl] ethanethioate
CID 168668771
S-[[1-[4-(2-hydroxyethoxy)phenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668263
S-[[5-oxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168666450
propan-2-yl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168666331
S-[(5-oxo-1-pyridazin-4-ylpyrrolidin-3-yl)methyl] ethanethioate
CID 168668923
S-[[1-(6-bromo-3-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668273

Frequently Asked Questions

What is the IUPAC name of S-[[1-[4-(2-methylsulfanylethyl)phenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[1-[4-(2-methylsulfanylethyl)phenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate (CID 168666968) is S-[[1-[4-(2-methylsulfanylethyl)phenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[1-[4-(2-methylsulfanylethyl)phenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[1-[4-(2-methylsulfanylethyl)phenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate is CSCCc1ccc(N2CC(CSC(C)=O)CC2=O)cc1.
What is the InChIKey of S-[[1-[4-(2-methylsulfanylethyl)phenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is DLKNWTRYXWDQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S2/c1-12(18)21-11-14-9-16(19)17(10-14)15-5-3-13(4-6-15)7-8-20-2/h3-6,14H,7-11H2,1-2H3.
What are the key properties of S-[[1-[4-(2-methylsulfanylethyl)phenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
S-[[1-[4-(2-methylsulfanylethyl)phenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 323.48 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[1-[4-(2-methylsulfanylethyl)phenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168666968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).