S-[[1-(8-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate

C17H21NO3S — CID 168666185

IUPACS-[[1-(8-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(c2ccc3c(c2)C(O)CCC3)C1
InChIInChI=1S/C17H21NO3S/c1-11(19)22-10-12-7-17(21)18(9-12)14-6-5-13-3-2-4-16(20)15(13)8-14/h5-6,8,12,16,20H,2-4,7,9-10H2,1H3
InChIKeyDNVJOHRSLVWLON-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.69
Rot. Bonds3

About S-[[1-(8-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate

S-[[1-(8-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168666185) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is S-[[1-(8-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[1-(8-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168666185
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC NameS-[[1-(8-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(c2ccc3c(c2)C(O)CCC3)C1
InChIInChI=1S/C17H21NO3S/c1-11(19)22-10-12-7-17(21)18(9-12)14-6-5-13-3-2-4-16(20)15(13)8-14/h5-6,8,12,16,20H,2-4,7,9-10H2,1H3
InChIKeyDNVJOHRSLVWLON-UHFFFAOYSA-N
XLogP2.69
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(bromomethyl)-1-(8-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidin-2-one
CID 168503520
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-[[1-(3-bromo-4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668139
S-[[1-(1H-indol-6-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668742
4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzenesulfonic acid
CID 168668269
S-[[1-(3-acetamidophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666389
S-[[1-[4-(2-hydroxyethoxy)phenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668263
S-[(5-oxo-1-pyridazin-4-ylpyrrolidin-3-yl)methyl] ethanethioate
CID 168668923
methyl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-methoxybenzoate
CID 168666715
methyl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168666701

Frequently Asked Questions

What is the IUPAC name of S-[[1-(8-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[1-(8-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (CID 168666185) is S-[[1-(8-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[1-(8-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[1-(8-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is CC(=O)SCC1CC(=O)N(c2ccc3c(c2)C(O)CCC3)C1.
What is the InChIKey of S-[[1-(8-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is DNVJOHRSLVWLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-11(19)22-10-12-7-17(21)18(9-12)14-6-5-13-3-2-4-16(20)15(13)8-14/h5-6,8,12,16,20H,2-4,7,9-10H2,1H3.
What are the key properties of S-[[1-(8-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
S-[[1-(8-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 319.43 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[1-(8-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168666185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).