1-[2-(propan-2-ylamino)ethyl]-4-sulfanylpyrrolidin-2-one

C9H18N2OS — CID 168708064

IUPAC1-[2-(propan-2-ylamino)ethyl]-4-sulfanylpyrrolidin-2-one
SMILESCC(C)NCCN1CC(S)CC1=O
InChIInChI=1S/C9H18N2OS/c1-7(2)10-3-4-11-6-8(13)5-9(11)12/h7-8,10,13H,3-6H2,1-2H3
InChIKeyLPJKJROGGPSBNI-UHFFFAOYSA-N
MW202.32 g/mol
LogP0.52
Rot. Bonds4

About 1-[2-(propan-2-ylamino)ethyl]-4-sulfanylpyrrolidin-2-one

1-[2-(propan-2-ylamino)ethyl]-4-sulfanylpyrrolidin-2-one (PubChem CID 168708064) has the molecular formula C9H18N2OS and a molecular weight of 202.32 g/mol. Its IUPAC name is 1-[2-(propan-2-ylamino)ethyl]-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-(propan-2-ylamino)ethyl]-4-sulfanylpyrrolidin-2-one
PubChem CID168708064
Molecular FormulaC9H18N2OS
Molecular Weight202.32 g/mol
Exact Mass202.11
IUPAC Name1-[2-(propan-2-ylamino)ethyl]-4-sulfanylpyrrolidin-2-one
SMILESCC(C)NCCN1CC(S)CC1=O
InChIInChI=1S/C9H18N2OS/c1-7(2)10-3-4-11-6-8(13)5-9(11)12/h7-8,10,13H,3-6H2,1-2H3
InChIKeyLPJKJROGGPSBNI-UHFFFAOYSA-N
XLogP0.52
TPSA32.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hydroxyethyl)-4-sulfanylpyrrolidin-2-one
CID 168709345
1-(3-aminopentyl)-4-sulfanylpyrrolidin-2-one
CID 168707688
1-[3-(octylamino)propyl]-4-sulfanylpyrrolidin-2-one
CID 168708160
1-[2-(4-propan-2-ylphenyl)ethyl]-4-sulfanylpyrrolidin-2-one
CID 168708082
1-(2,2-difluoroethyl)-4-sulfanylpyrrolidin-2-one
CID 168709258
1-(6-hydroxyhexyl)-4-sulfanylpyrrolidin-2-one
CID 168709296
1-[3-(diethylamino)propyl]-4-sulfanylpyrrolidin-2-one
CID 168708199
2-[2-(propan-2-ylamino)ethyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79940879
7-(2-oxo-4-sulfanylpyrrolidin-1-yl)heptanoic acid
CID 168709291
3-ethylsulfanyl-1-[2-(propan-2-ylamino)ethyl]pyrrolidine-2,5-dione
CID 129268851
1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-sulfanylpyrrolidin-2-one
CID 168709349
1-[2-(4-methoxyphenyl)ethyl]-4-sulfanylpyrrolidin-2-one
CID 168708660

Frequently Asked Questions

What is the IUPAC name of 1-[2-(propan-2-ylamino)ethyl]-4-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-[2-(propan-2-ylamino)ethyl]-4-sulfanylpyrrolidin-2-one (CID 168708064) is 1-[2-(propan-2-ylamino)ethyl]-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-[2-(propan-2-ylamino)ethyl]-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-[2-(propan-2-ylamino)ethyl]-4-sulfanylpyrrolidin-2-one is CC(C)NCCN1CC(S)CC1=O.
What is the InChIKey of 1-[2-(propan-2-ylamino)ethyl]-4-sulfanylpyrrolidin-2-one?
The InChIKey is LPJKJROGGPSBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2OS/c1-7(2)10-3-4-11-6-8(13)5-9(11)12/h7-8,10,13H,3-6H2,1-2H3.
What are the key properties of 1-[2-(propan-2-ylamino)ethyl]-4-sulfanylpyrrolidin-2-one?
1-[2-(propan-2-ylamino)ethyl]-4-sulfanylpyrrolidin-2-one has a molecular weight of 202.32 g/mol, XLogP of 0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(propan-2-ylamino)ethyl]-4-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 168708064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).