1-[3-(diethylamino)propyl]-4-sulfanylpyrrolidin-2-one

C11H22N2OS — CID 168708199

IUPAC1-[3-(diethylamino)propyl]-4-sulfanylpyrrolidin-2-one
SMILESCCN(CC)CCCN1CC(S)CC1=O
InChIInChI=1S/C11H22N2OS/c1-3-12(4-2)6-5-7-13-9-10(15)8-11(13)14/h10,15H,3-9H2,1-2H3
InChIKeyITODVNSPBQRYIT-UHFFFAOYSA-N
MW230.38 g/mol
LogP1.25
Rot. Bonds6

About 1-[3-(diethylamino)propyl]-4-sulfanylpyrrolidin-2-one

1-[3-(diethylamino)propyl]-4-sulfanylpyrrolidin-2-one (PubChem CID 168708199) has the molecular formula C11H22N2OS and a molecular weight of 230.38 g/mol. Its IUPAC name is 1-[3-(diethylamino)propyl]-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-(diethylamino)propyl]-4-sulfanylpyrrolidin-2-one
PubChem CID168708199
Molecular FormulaC11H22N2OS
Molecular Weight230.38 g/mol
Exact Mass230.15
IUPAC Name1-[3-(diethylamino)propyl]-4-sulfanylpyrrolidin-2-one
SMILESCCN(CC)CCCN1CC(S)CC1=O
InChIInChI=1S/C11H22N2OS/c1-3-12(4-2)6-5-7-13-9-10(15)8-11(13)14/h10,15H,3-9H2,1-2H3
InChIKeyITODVNSPBQRYIT-UHFFFAOYSA-N
XLogP1.25
TPSA23.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.38
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-(diethylamino)propyl]-4-ethynylpyrrolidin-2-one
CID 168500476
1-(6-hydroxyhexyl)-4-sulfanylpyrrolidin-2-one
CID 168709296
1-[3-(octylamino)propyl]-4-sulfanylpyrrolidin-2-one
CID 168708160
7-(2-oxo-4-sulfanylpyrrolidin-1-yl)heptanoic acid
CID 168709291
4-amino-1-[3-(dipropylamino)propyl]pyrrolidin-2-one
CID 168699218
1-(2-hydroxyethyl)-4-sulfanylpyrrolidin-2-one
CID 168709345
1-(3-aminopentyl)-4-sulfanylpyrrolidin-2-one
CID 168707688
1-[2-(propan-2-ylamino)ethyl]-4-sulfanylpyrrolidin-2-one
CID 168708064
1-[3-(diethylamino)propyl]-3-methylpyrrolidine-2,5-dione
CID 167599335
S-[[1-[3-(dibutylamino)propyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666432
1-(4-bromobutyl)-4-methylpyrrolidin-2-one
CID 63103884
(3R)-1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carboxylic acid
CID 735293

Frequently Asked Questions

What is the IUPAC name of 1-[3-(diethylamino)propyl]-4-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-[3-(diethylamino)propyl]-4-sulfanylpyrrolidin-2-one (CID 168708199) is 1-[3-(diethylamino)propyl]-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-[3-(diethylamino)propyl]-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-[3-(diethylamino)propyl]-4-sulfanylpyrrolidin-2-one is CCN(CC)CCCN1CC(S)CC1=O.
What is the InChIKey of 1-[3-(diethylamino)propyl]-4-sulfanylpyrrolidin-2-one?
The InChIKey is ITODVNSPBQRYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2OS/c1-3-12(4-2)6-5-7-13-9-10(15)8-11(13)14/h10,15H,3-9H2,1-2H3.
What are the key properties of 1-[3-(diethylamino)propyl]-4-sulfanylpyrrolidin-2-one?
1-[3-(diethylamino)propyl]-4-sulfanylpyrrolidin-2-one has a molecular weight of 230.38 g/mol, XLogP of 1.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(diethylamino)propyl]-4-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 168708199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).