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

C16H30N2O2S — CID 168665979

IUPACS-[[1-[5-(diethylamino)pentan-2-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCCN(CC)CCCC(C)N1CC(CSC(C)=O)CC1=O
InChIInChI=1S/C16H30N2O2S/c1-5-17(6-2)9-7-8-13(3)18-11-15(10-16(18)20)12-21-14(4)19/h13,15H,5-12H2,1-4H3
InChIKeyIITZOFWKACVMKU-UHFFFAOYSA-N
MW314.50 g/mol
LogP2.63
Rot. Bonds9

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

S-[[1-[5-(diethylamino)pentan-2-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168665979) has the molecular formula C16H30N2O2S and a molecular weight of 314.50 g/mol. Its IUPAC name is S-[[1-[5-(diethylamino)pentan-2-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[1-[5-(diethylamino)pentan-2-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168665979
Molecular FormulaC16H30N2O2S
Molecular Weight314.50 g/mol
Exact Mass314.20
IUPAC NameS-[[1-[5-(diethylamino)pentan-2-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCCN(CC)CCCC(C)N1CC(CSC(C)=O)CC1=O
InChIInChI=1S/C16H30N2O2S/c1-5-17(6-2)9-7-8-13(3)18-11-15(10-16(18)20)12-21-14(4)19/h13,15H,5-12H2,1-4H3
InChIKeyIITZOFWKACVMKU-UHFFFAOYSA-N
XLogP2.63
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.50
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[[1-[(2R)-4-hydroxybutan-2-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666028
4-(chloromethyl)-1-[5-[ethyl(2-hydroxyethyl)amino]pentan-2-yl]pyrrolidin-2-one
CID 168506635
4-(bromomethyl)-1-[5-[ethyl(2-hydroxyethyl)amino]pentan-2-yl]pyrrolidin-2-one
CID 168503315
S-[[5-oxo-1-(4-phenylbutan-2-yl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168665881
1-[5-(diethylamino)pentan-2-yl]-4-ethenylpyrrolidin-2-one
CID 168683630
S-[[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168665932
S-[[1-[3-(dibutylamino)propyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666432
S-[[1-[1-(4-ethylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168665992
1-[5-(diethylamino)pentan-2-yl]-5-oxopyrrolidine-3-sulfonyl chloride
CID 168710947
(2R)-2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]hexanedioic acid
CID 168666180
S-[[1-[1-(2-methylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168665917
S-[(1-octyl-5-oxopyrrolidin-3-yl)methyl] ethanethioate
CID 168666425

Frequently Asked Questions

What is the IUPAC name of S-[[1-[5-(diethylamino)pentan-2-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[1-[5-(diethylamino)pentan-2-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate (CID 168665979) is S-[[1-[5-(diethylamino)pentan-2-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[1-[5-(diethylamino)pentan-2-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[1-[5-(diethylamino)pentan-2-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate is CCN(CC)CCCC(C)N1CC(CSC(C)=O)CC1=O.
What is the InChIKey of S-[[1-[5-(diethylamino)pentan-2-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is IITZOFWKACVMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O2S/c1-5-17(6-2)9-7-8-13(3)18-11-15(10-16(18)20)12-21-14(4)19/h13,15H,5-12H2,1-4H3.
What are the key properties of S-[[1-[5-(diethylamino)pentan-2-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
S-[[1-[5-(diethylamino)pentan-2-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 314.50 g/mol, XLogP of 2.63, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[1-[5-(diethylamino)pentan-2-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168665979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).