S-[1-(2-naphthalen-2-ylethyl)-5-oxopyrrolidin-3-yl] ethanethioate

C18H19NO2S — CID 168706074

IUPACS-[1-(2-naphthalen-2-ylethyl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(CCc2ccc3ccccc3c2)C1
InChIInChI=1S/C18H19NO2S/c1-13(20)22-17-11-18(21)19(12-17)9-8-14-6-7-15-4-2-3-5-16(15)10-14/h2-7,10,17H,8-9,11-12H2,1H3
InChIKeyVSXTYAKMOBFHOY-UHFFFAOYSA-N
MW313.42 g/mol
LogP3.26
Rot. Bonds4

About S-[1-(2-naphthalen-2-ylethyl)-5-oxopyrrolidin-3-yl] ethanethioate

S-[1-(2-naphthalen-2-ylethyl)-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168706074) has the molecular formula C18H19NO2S and a molecular weight of 313.42 g/mol. Its IUPAC name is S-[1-(2-naphthalen-2-ylethyl)-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-(2-naphthalen-2-ylethyl)-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168706074
Molecular FormulaC18H19NO2S
Molecular Weight313.42 g/mol
Exact Mass313.11
IUPAC NameS-[1-(2-naphthalen-2-ylethyl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(CCc2ccc3ccccc3c2)C1
InChIInChI=1S/C18H19NO2S/c1-13(20)22-17-11-18(21)19(12-17)9-8-14-6-7-15-4-2-3-5-16(15)10-14/h2-7,10,17H,8-9,11-12H2,1H3
InChIKeyVSXTYAKMOBFHOY-UHFFFAOYSA-N
XLogP3.26
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-[1-[2-(3-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705313
S-[5-oxo-1-[2-(1H-pyrrol-3-yl)ethyl]pyrrolidin-3-yl] ethanethioate
CID 168706065
methyl 1-(2-naphthalen-2-ylethyl)-5-oxopyrrolidine-3-carboxylate
CID 168694190
1-(2-naphthalen-2-ylethyl)-4-sulfanylpyrrolidin-2-one
CID 168709400
S-[1-[2-(2-bromophenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706051
S-[5-oxo-1-[2-(1H-pyrazol-4-yl)ethyl]pyrrolidin-3-yl] ethanethioate
CID 168706066
S-[5-oxo-1-(2-sulfanylethyl)pyrrolidin-3-yl] ethanethioate
CID 168706028
1-[2-(4-naphthalen-2-yloxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 22683236
S-[1-[(2-bromophenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706174
S-[1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705314
S-[(3R)-5-oxo-1-[(6-phenoxy-3-pyridinyl)methyl]pyrrolidin-3-yl] ethanethioate
CID 87950735
S-[5-oxo-1-(2-piperidin-1-ylethyl)pyrrolidin-3-yl] ethanethioate
CID 168706004

Frequently Asked Questions

What is the IUPAC name of S-[1-(2-naphthalen-2-ylethyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-(2-naphthalen-2-ylethyl)-5-oxopyrrolidin-3-yl] ethanethioate (CID 168706074) is S-[1-(2-naphthalen-2-ylethyl)-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-(2-naphthalen-2-ylethyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-(2-naphthalen-2-ylethyl)-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(CCc2ccc3ccccc3c2)C1.
What is the InChIKey of S-[1-(2-naphthalen-2-ylethyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is VSXTYAKMOBFHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2S/c1-13(20)22-17-11-18(21)19(12-17)9-8-14-6-7-15-4-2-3-5-16(15)10-14/h2-7,10,17H,8-9,11-12H2,1H3.
What are the key properties of S-[1-(2-naphthalen-2-ylethyl)-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-(2-naphthalen-2-ylethyl)-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 313.42 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(2-naphthalen-2-ylethyl)-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168706074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).