S-[1-[3-(cyanomethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate

C14H14N2O2S — CID 168707214

IUPACS-[1-[3-(cyanomethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2cccc(CC#N)c2)C1
InChIInChI=1S/C14H14N2O2S/c1-10(17)19-13-8-14(18)16(9-13)12-4-2-3-11(7-12)5-6-15/h2-4,7,13H,5,8-9H2,1H3
InChIKeyCSNRQIGGJCSCPW-UHFFFAOYSA-N
MW274.35 g/mol
LogP2.14
Rot. Bonds3

About S-[1-[3-(cyanomethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate

S-[1-[3-(cyanomethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168707214) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is S-[1-[3-(cyanomethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-[3-(cyanomethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168707214
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC NameS-[1-[3-(cyanomethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2cccc(CC#N)c2)C1
InChIInChI=1S/C14H14N2O2S/c1-10(17)19-13-8-14(18)16(9-13)12-4-2-3-11(7-12)5-6-15/h2-4,7,13H,5,8-9H2,1H3
InChIKeyCSNRQIGGJCSCPW-UHFFFAOYSA-N
XLogP2.14
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.14
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

2-[3-(4-hydroxy-2-oxopyrrolidin-1-yl)phenyl]acetonitrile
CID 168703908
S-[1-(4-benzylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707172
S-[1-(3-chloro-4-cyanophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706574
S-[1-(3,4-dibromophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706542
S-[1-[3-amino-5-(hydroxymethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707095
S-[5-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidin-3-yl] ethanethioate
CID 168707093
S-[1-(2,3-dihydro-1H-inden-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707092
S-[1-(3-hydroxy-4-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705579
S-[1-[(3-aminophenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706232
S-[1-(3-chloro-4-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706578
S-[5-oxo-1-(4-sulfanylphenyl)pyrrolidin-3-yl] ethanethioate
CID 168706673
S-[5-oxo-1-(4-propanoylphenyl)pyrrolidin-3-yl] ethanethioate
CID 168704828

Frequently Asked Questions

What is the IUPAC name of S-[1-[3-(cyanomethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-[3-(cyanomethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate (CID 168707214) is S-[1-[3-(cyanomethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-[3-(cyanomethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-[3-(cyanomethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(c2cccc(CC#N)c2)C1.
What is the InChIKey of S-[1-[3-(cyanomethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is CSNRQIGGJCSCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c1-10(17)19-13-8-14(18)16(9-13)12-4-2-3-11(7-12)5-6-15/h2-4,7,13H,5,8-9H2,1H3.
What are the key properties of S-[1-[3-(cyanomethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-[3-(cyanomethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 274.35 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-[3-(cyanomethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168707214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).