1-ethyl-5-imino-4-methylsulfanylpyrrolidin-2-one

C7H12N2OS — CID 139438560

IUPAC1-ethyl-5-imino-4-methylsulfanylpyrrolidin-2-one
SMILES[H]/N=C1\C(SC)CC(=O)N1CC
InChIInChI=1S/C7H12N2OS/c1-3-9-6(10)4-5(11-2)7(9)8/h5,8H,3-4H2,1-2H3/b8-7+
InChIKeyQOAUAPYDKBZILW-BQYQJAHWSA-N
MW172.25 g/mol
LogP0.95
Rot. Bonds2

About 1-ethyl-5-imino-4-methylsulfanylpyrrolidin-2-one

1-ethyl-5-imino-4-methylsulfanylpyrrolidin-2-one (PubChem CID 139438560) has the molecular formula C7H12N2OS and a molecular weight of 172.25 g/mol. Its IUPAC name is 1-ethyl-5-imino-4-methylsulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-ethyl-5-imino-4-methylsulfanylpyrrolidin-2-one
PubChem CID139438560
Molecular FormulaC7H12N2OS
Molecular Weight172.25 g/mol
Exact Mass172.07
IUPAC Name1-ethyl-5-imino-4-methylsulfanylpyrrolidin-2-one
SMILES[H]/N=C1\C(SC)CC(=O)N1CC
InChIInChI=1S/C7H12N2OS/c1-3-9-6(10)4-5(11-2)7(9)8/h5,8H,3-4H2,1-2H3/b8-7+
InChIKeyQOAUAPYDKBZILW-BQYQJAHWSA-N
XLogP0.95
TPSA44.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-imino-4-methylsulfanylpyrrolidin-2-one?
The IUPAC name of 1-ethyl-5-imino-4-methylsulfanylpyrrolidin-2-one (CID 139438560) is 1-ethyl-5-imino-4-methylsulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-ethyl-5-imino-4-methylsulfanylpyrrolidin-2-one?
The canonical SMILES for 1-ethyl-5-imino-4-methylsulfanylpyrrolidin-2-one is [H]/N=C1\C(SC)CC(=O)N1CC.
What is the InChIKey of 1-ethyl-5-imino-4-methylsulfanylpyrrolidin-2-one?
The InChIKey is QOAUAPYDKBZILW-BQYQJAHWSA-N. The full InChI is InChI=1S/C7H12N2OS/c1-3-9-6(10)4-5(11-2)7(9)8/h5,8H,3-4H2,1-2H3/b8-7+.
What are the key properties of 1-ethyl-5-imino-4-methylsulfanylpyrrolidin-2-one?
1-ethyl-5-imino-4-methylsulfanylpyrrolidin-2-one has a molecular weight of 172.25 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-imino-4-methylsulfanylpyrrolidin-2-one is sourced from PubChem (CID 139438560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).