4-amino-1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-2-one

C12H16N2OS — CID 18552445

IUPAC4-amino-1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-2-one
SMILESCSc1ccc(CN2CC(N)CC2=O)cc1
InChIInChI=1S/C12H16N2OS/c1-16-11-4-2-9(3-5-11)7-14-8-10(13)6-12(14)15/h2-5,10H,6-8,13H2,1H3
InChIKeyUIKKCCMJWIGLHG-UHFFFAOYSA-N
MW236.34 g/mol
LogP1.47
Rot. Bonds3

About 4-amino-1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-2-one

4-amino-1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-2-one (PubChem CID 18552445) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 4-amino-1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-2-one
PubChem CID18552445
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name4-amino-1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-2-one
SMILESCSc1ccc(CN2CC(N)CC2=O)cc1
InChIInChI=1S/C12H16N2OS/c1-16-11-4-2-9(3-5-11)7-14-8-10(13)6-12(14)15/h2-5,10H,6-8,13H2,1H3
InChIKeyUIKKCCMJWIGLHG-UHFFFAOYSA-N
XLogP1.47
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of 4-amino-1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-2-one (CID 18552445) is 4-amino-1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 4-amino-1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 4-amino-1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-2-one is CSc1ccc(CN2CC(N)CC2=O)cc1.
What is the InChIKey of 4-amino-1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-2-one?
The InChIKey is UIKKCCMJWIGLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-16-11-4-2-9(3-5-11)7-14-8-10(13)6-12(14)15/h2-5,10H,6-8,13H2,1H3.
What are the key properties of 4-amino-1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-2-one?
4-amino-1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-2-one has a molecular weight of 236.34 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 18552445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).