1-[3-(3-ethylsulfanylazepan-1-yl)-2-hydroxypropyl]pyrrolidin-2-one

C15H28N2O2S — CID 111117968

IUPAC1-[3-(3-ethylsulfanylazepan-1-yl)-2-hydroxypropyl]pyrrolidin-2-one
SMILESCCSC1CCCCN(CC(O)CN2CCCC2=O)C1
InChIInChI=1S/C15H28N2O2S/c1-2-20-14-6-3-4-8-16(12-14)10-13(18)11-17-9-5-7-15(17)19/h13-14,18H,2-12H2,1H3
InChIKeyCJTMLHCDRDJEMJ-UHFFFAOYSA-N
MW300.47 g/mol
LogP1.58
Rot. Bonds6

About 1-[3-(3-ethylsulfanylazepan-1-yl)-2-hydroxypropyl]pyrrolidin-2-one

1-[3-(3-ethylsulfanylazepan-1-yl)-2-hydroxypropyl]pyrrolidin-2-one (PubChem CID 111117968) has the molecular formula C15H28N2O2S and a molecular weight of 300.47 g/mol. Its IUPAC name is 1-[3-(3-ethylsulfanylazepan-1-yl)-2-hydroxypropyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-(3-ethylsulfanylazepan-1-yl)-2-hydroxypropyl]pyrrolidin-2-one
PubChem CID111117968
Molecular FormulaC15H28N2O2S
Molecular Weight300.47 g/mol
Exact Mass300.19
IUPAC Name1-[3-(3-ethylsulfanylazepan-1-yl)-2-hydroxypropyl]pyrrolidin-2-one
SMILESCCSC1CCCCN(CC(O)CN2CCCC2=O)C1
InChIInChI=1S/C15H28N2O2S/c1-2-20-14-6-3-4-8-16(12-14)10-13(18)11-17-9-5-7-15(17)19/h13-14,18H,2-12H2,1H3
InChIKeyCJTMLHCDRDJEMJ-UHFFFAOYSA-N
XLogP1.58
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.47
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-ethylsulfanylazepan-1-yl)butan-2-ol
CID 111117965
1-[2-hydroxy-3-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propyl]pyrrolidin-2-one
CID 111442533
tert-butyl N-[1-[(2S)-2-hydroxy-3-(2-oxopyrrolidin-1-yl)propyl]piperidin-3-yl]carbamate
CID 122155596
1-[(2R)-2-hydroxy-3-[(2S)-2-[(1R)-1-hydroxypropyl]piperidin-1-yl]propyl]pyrrolidin-2-one
CID 99846837
1-[(2R)-2-hydroxy-3-[(2S)-2-[(1S)-1-hydroxypropyl]piperidin-1-yl]propyl]pyrrolidin-2-one
CID 99846838
1-[3-(tert-butylamino)-2-hydroxypropyl]azepan-2-one
CID 115475535
1-[(2S)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]piperidin-2-one
CID 139437746
1-(2-hydroxy-3-methylsulfanylpropyl)pyrrolidin-2-one;hydrochloride
CID 70616832
1-(3-chloro-2-hydroxypropyl)piperidin-2-one
CID 112560133
1-(2-cyclopentyl-2-hydroxyethyl)azepan-2-one
CID 104753129
1-[2-hydroxy-3-(4-phenoxypiperidin-1-yl)propyl]pyrrolidin-2-one
CID 111116460
1-[2-hydroxy-3-(methylamino)propyl]azocan-2-one
CID 43187981

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-ethylsulfanylazepan-1-yl)-2-hydroxypropyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-(3-ethylsulfanylazepan-1-yl)-2-hydroxypropyl]pyrrolidin-2-one (CID 111117968) is 1-[3-(3-ethylsulfanylazepan-1-yl)-2-hydroxypropyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-(3-ethylsulfanylazepan-1-yl)-2-hydroxypropyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-(3-ethylsulfanylazepan-1-yl)-2-hydroxypropyl]pyrrolidin-2-one is CCSC1CCCCN(CC(O)CN2CCCC2=O)C1.
What is the InChIKey of 1-[3-(3-ethylsulfanylazepan-1-yl)-2-hydroxypropyl]pyrrolidin-2-one?
The InChIKey is CJTMLHCDRDJEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O2S/c1-2-20-14-6-3-4-8-16(12-14)10-13(18)11-17-9-5-7-15(17)19/h13-14,18H,2-12H2,1H3.
What are the key properties of 1-[3-(3-ethylsulfanylazepan-1-yl)-2-hydroxypropyl]pyrrolidin-2-one?
1-[3-(3-ethylsulfanylazepan-1-yl)-2-hydroxypropyl]pyrrolidin-2-one has a molecular weight of 300.47 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-ethylsulfanylazepan-1-yl)-2-hydroxypropyl]pyrrolidin-2-one is sourced from PubChem (CID 111117968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).