1-(2-aminopropyl)-4-(sulfanylmethyl)pyrrolidin-2-one

C8H16N2OS — CID 168669215

IUPAC1-(2-aminopropyl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESCC(N)CN1CC(CS)CC1=O
InChIInChI=1S/C8H16N2OS/c1-6(9)3-10-4-7(5-12)2-8(10)11/h6-7,12H,2-5,9H2,1H3
InChIKeyDMBAPFJWFCUPDE-UHFFFAOYSA-N
MW188.30 g/mol
LogP0.11
Rot. Bonds3

About 1-(2-aminopropyl)-4-(sulfanylmethyl)pyrrolidin-2-one

1-(2-aminopropyl)-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168669215) has the molecular formula C8H16N2OS and a molecular weight of 188.30 g/mol. Its IUPAC name is 1-(2-aminopropyl)-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-aminopropyl)-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168669215
Molecular FormulaC8H16N2OS
Molecular Weight188.30 g/mol
Exact Mass188.10
IUPAC Name1-(2-aminopropyl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESCC(N)CN1CC(CS)CC1=O
InChIInChI=1S/C8H16N2OS/c1-6(9)3-10-4-7(5-12)2-8(10)11/h6-7,12H,2-5,9H2,1H3
InChIKeyDMBAPFJWFCUPDE-UHFFFAOYSA-N
XLogP0.11
TPSA46.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.30
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminopropyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-(2-aminopropyl)-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168669215) is 1-(2-aminopropyl)-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(2-aminopropyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(2-aminopropyl)-4-(sulfanylmethyl)pyrrolidin-2-one is CC(N)CN1CC(CS)CC1=O.
What is the InChIKey of 1-(2-aminopropyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is DMBAPFJWFCUPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2OS/c1-6(9)3-10-4-7(5-12)2-8(10)11/h6-7,12H,2-5,9H2,1H3.
What are the key properties of 1-(2-aminopropyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
1-(2-aminopropyl)-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 188.30 g/mol, XLogP of 0.11, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminopropyl)-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168669215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).