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

C14H23NO2S — CID 168665787

IUPACS-[[1-(2-methylcyclohexyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(C2CCCCC2C)C1
InChIInChI=1S/C14H23NO2S/c1-10-5-3-4-6-13(10)15-8-12(7-14(15)17)9-18-11(2)16/h10,12-13H,3-9H2,1-2H3
InChIKeySZXLNMZXCYZFTD-UHFFFAOYSA-N
MW269.41 g/mol
LogP2.69
Rot. Bonds3

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

S-[[1-(2-methylcyclohexyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168665787) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is S-[[1-(2-methylcyclohexyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[1-(2-methylcyclohexyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168665787
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC NameS-[[1-(2-methylcyclohexyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(C2CCCCC2C)C1
InChIInChI=1S/C14H23NO2S/c1-10-5-3-4-6-13(10)15-8-12(7-14(15)17)9-18-11(2)16/h10,12-13H,3-9H2,1-2H3
InChIKeySZXLNMZXCYZFTD-UHFFFAOYSA-N
XLogP2.69
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 52.69
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

[1-(2-methylcyclohexyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168680112
S-[[5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168667957
S-[[1-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168669088
S-[[1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168665805
S-[[1-[1-(3-methoxypropyl)piperidin-4-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666768
S-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667124
S-[[5-oxo-1-(1,3,5-triazin-2-yl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168669065
S-[[1-(3,4-dihydro-2H-chromen-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666116
S-[[1-[(1-cyclopentylpiperidin-3-yl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666120
S-[[1-[(2R)-4-hydroxybutan-2-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666028
S-[[1-(4-hydroxybutyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667570
S-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668249

Frequently Asked Questions

What is the IUPAC name of S-[[1-(2-methylcyclohexyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[1-(2-methylcyclohexyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (CID 168665787) is S-[[1-(2-methylcyclohexyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[1-(2-methylcyclohexyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[1-(2-methylcyclohexyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is CC(=O)SCC1CC(=O)N(C2CCCCC2C)C1.
What is the InChIKey of S-[[1-(2-methylcyclohexyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is SZXLNMZXCYZFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-10-5-3-4-6-13(10)15-8-12(7-14(15)17)9-18-11(2)16/h10,12-13H,3-9H2,1-2H3.
What are the key properties of S-[[1-(2-methylcyclohexyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
S-[[1-(2-methylcyclohexyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 269.41 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[1-(2-methylcyclohexyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168665787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).