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

C15H30N2OS — CID 168708160

IUPAC1-[3-(octylamino)propyl]-4-sulfanylpyrrolidin-2-one
SMILESCCCCCCCCNCCCN1CC(S)CC1=O
InChIInChI=1S/C15H30N2OS/c1-2-3-4-5-6-7-9-16-10-8-11-17-13-14(19)12-15(17)18/h14,16,19H,2-13H2,1H3
InChIKeySBQNLQNETHABOZ-UHFFFAOYSA-N
MW286.48 g/mol
LogP2.86
Rot. Bonds11

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

1-[3-(octylamino)propyl]-4-sulfanylpyrrolidin-2-one (PubChem CID 168708160) has the molecular formula C15H30N2OS and a molecular weight of 286.48 g/mol. Its IUPAC name is 1-[3-(octylamino)propyl]-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-(octylamino)propyl]-4-sulfanylpyrrolidin-2-one
PubChem CID168708160
Molecular FormulaC15H30N2OS
Molecular Weight286.48 g/mol
Exact Mass286.21
IUPAC Name1-[3-(octylamino)propyl]-4-sulfanylpyrrolidin-2-one
SMILESCCCCCCCCNCCCN1CC(S)CC1=O
InChIInChI=1S/C15H30N2OS/c1-2-3-4-5-6-7-9-16-10-8-11-17-13-14(19)12-15(17)18/h14,16,19H,2-13H2,1H3
InChIKeySBQNLQNETHABOZ-UHFFFAOYSA-N
XLogP2.86
TPSA32.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.48
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(6-hydroxyhexyl)-4-sulfanylpyrrolidin-2-one
CID 168709296
1-[3-(diethylamino)propyl]-4-sulfanylpyrrolidin-2-one
CID 168708199
7-(2-oxo-4-sulfanylpyrrolidin-1-yl)heptanoic acid
CID 168709291
N,1-didodecyl-5-oxopyrrolidine-3-carboxamide
CID 66680655
4-chloro-1-hexylpyrrolidin-2-one
CID 168687403
1-[2-(propan-2-ylamino)ethyl]-4-sulfanylpyrrolidin-2-one
CID 168708064
(3R)-1-hexyl-5-oxopyrrolidine-3-carboxylic acid
CID 7144531
1-decyl-5-oxopyrrolidine-3-carboxylic acid
CID 3023563
1-(2-hydroxyethyl)-4-sulfanylpyrrolidin-2-one
CID 168709345
4-(hydroxymethyl)-1-undecylpyrrolidin-2-one
CID 175080693
4-(chloromethyl)-1-nonylpyrrolidin-2-one
CID 168507077
1-(3-aminopentyl)-4-sulfanylpyrrolidin-2-one
CID 168707688

Frequently Asked Questions

What is the IUPAC name of 1-[3-(octylamino)propyl]-4-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-[3-(octylamino)propyl]-4-sulfanylpyrrolidin-2-one (CID 168708160) is 1-[3-(octylamino)propyl]-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-[3-(octylamino)propyl]-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-[3-(octylamino)propyl]-4-sulfanylpyrrolidin-2-one is CCCCCCCCNCCCN1CC(S)CC1=O.
What is the InChIKey of 1-[3-(octylamino)propyl]-4-sulfanylpyrrolidin-2-one?
The InChIKey is SBQNLQNETHABOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2OS/c1-2-3-4-5-6-7-9-16-10-8-11-17-13-14(19)12-15(17)18/h14,16,19H,2-13H2,1H3.
What are the key properties of 1-[3-(octylamino)propyl]-4-sulfanylpyrrolidin-2-one?
1-[3-(octylamino)propyl]-4-sulfanylpyrrolidin-2-one has a molecular weight of 286.48 g/mol, XLogP of 2.86, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(octylamino)propyl]-4-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 168708160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).