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

C17H17NO2S — CID 168705590

IUPACS-[1-(2-methylnaphthalen-1-yl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2c(C)ccc3ccccc23)C1
InChIInChI=1S/C17H17NO2S/c1-11-7-8-13-5-3-4-6-15(13)17(11)18-10-14(9-16(18)20)21-12(2)19/h3-8,14H,9-10H2,1-2H3
InChIKeySHWCPSGWAWTFRQ-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.53
Rot. Bonds2

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

S-[1-(2-methylnaphthalen-1-yl)-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168705590) has the molecular formula C17H17NO2S and a molecular weight of 299.40 g/mol. Its IUPAC name is S-[1-(2-methylnaphthalen-1-yl)-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-(2-methylnaphthalen-1-yl)-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168705590
Molecular FormulaC17H17NO2S
Molecular Weight299.40 g/mol
Exact Mass299.10
IUPAC NameS-[1-(2-methylnaphthalen-1-yl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2c(C)ccc3ccccc23)C1
InChIInChI=1S/C17H17NO2S/c1-11-7-8-13-5-3-4-6-15(13)17(11)18-10-14(9-16(18)20)21-12(2)19/h3-8,14H,9-10H2,1-2H3
InChIKeySHWCPSGWAWTFRQ-UHFFFAOYSA-N
XLogP3.53
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.53
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

4-(aminomethyl)-1-(2-methylnaphthalen-1-yl)pyrrolidin-2-one
CID 168659858
S-[1-(2-aminoquinazolin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707385
S-[1-(3-hydroxy-4-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705579
S-[1-[4-(aminomethyl)-2-methylphenyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705451
S-[1-(4-benzylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707172
S-[1-(2,6-dimethyl-4-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705730
S-[1-[2-(dimethylamino)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705025
S-[1-(2-morpholin-4-ylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706835
S-[1-(3-acetamido-4-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704795
S-(5-oxo-1-quinolin-8-ylpyrrolidin-3-yl) ethanethioate
CID 168707029
S-[1-[4-methyl-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705492
S-(1-dibenzofuran-3-yl-5-oxopyrrolidin-3-yl) ethanethioate
CID 168706626

Frequently Asked Questions

What is the IUPAC name of S-[1-(2-methylnaphthalen-1-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-(2-methylnaphthalen-1-yl)-5-oxopyrrolidin-3-yl] ethanethioate (CID 168705590) is S-[1-(2-methylnaphthalen-1-yl)-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-(2-methylnaphthalen-1-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-(2-methylnaphthalen-1-yl)-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(c2c(C)ccc3ccccc23)C1.
What is the InChIKey of S-[1-(2-methylnaphthalen-1-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is SHWCPSGWAWTFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S/c1-11-7-8-13-5-3-4-6-15(13)17(11)18-10-14(9-16(18)20)21-12(2)19/h3-8,14H,9-10H2,1-2H3.
What are the key properties of S-[1-(2-methylnaphthalen-1-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-(2-methylnaphthalen-1-yl)-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 299.40 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(2-methylnaphthalen-1-yl)-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168705590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).