S-[5-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidin-3-yl] ethanethioate

C16H19NO2S — CID 168707093

IUPACS-[5-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2ccc3c(c2)CCCC3)C1
InChIInChI=1S/C16H19NO2S/c1-11(18)20-15-9-16(19)17(10-15)14-7-6-12-4-2-3-5-13(12)8-14/h6-8,15H,2-5,9-10H2,1H3
InChIKeyHYQKQKRIJQICBA-UHFFFAOYSA-N
MW289.40 g/mol
LogP2.95
Rot. Bonds2

About S-[5-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidin-3-yl] ethanethioate

S-[5-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidin-3-yl] ethanethioate (PubChem CID 168707093) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is S-[5-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[5-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidin-3-yl] ethanethioate
PubChem CID168707093
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC NameS-[5-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2ccc3c(c2)CCCC3)C1
InChIInChI=1S/C16H19NO2S/c1-11(18)20-15-9-16(19)17(10-15)14-7-6-12-4-2-3-5-13(12)8-14/h6-8,15H,2-5,9-10H2,1H3
InChIKeyHYQKQKRIJQICBA-UHFFFAOYSA-N
XLogP2.95
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 52.95
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-dihydro-1H-inden-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707092
S-[1-(2,3-dihydro-1-benzofuran-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706616
S-[1-(3,4-dibromophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706542
S-[1-(3-hydroxy-4-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705579
S-[5-oxo-1-(4-sulfanylphenyl)pyrrolidin-3-yl] ethanethioate
CID 168706673
S-[1-(3-chloro-4-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706578
S-[1-[4-methyl-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705492
S-[1-(3-acetamido-4-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704795
S-[1-(3-bromo-4-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705268
S-[5-oxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl] ethanethioate
CID 168704752
S-[1-(4-cyclohexylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707158
S-[1-(4-benzylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707172

Frequently Asked Questions

What is the IUPAC name of S-[5-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[5-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidin-3-yl] ethanethioate (CID 168707093) is S-[5-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[5-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[5-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(c2ccc3c(c2)CCCC3)C1.
What is the InChIKey of S-[5-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidin-3-yl] ethanethioate?
The InChIKey is HYQKQKRIJQICBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-11(18)20-15-9-16(19)17(10-15)14-7-6-12-4-2-3-5-13(12)8-14/h6-8,15H,2-5,9-10H2,1H3.
What are the key properties of S-[5-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidin-3-yl] ethanethioate?
S-[5-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidin-3-yl] ethanethioate has a molecular weight of 289.40 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[5-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168707093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).