1-[2-(4-amino-3-methylphenyl)sulfanylacetyl]pyrrolidin-2-one

C13H16N2O2S — CID 79148173

IUPAC1-[2-(4-amino-3-methylphenyl)sulfanylacetyl]pyrrolidin-2-one
SMILESCc1cc(SCC(=O)N2CCCC2=O)ccc1N
InChIInChI=1S/C13H16N2O2S/c1-9-7-10(4-5-11(9)14)18-8-13(17)15-6-2-3-12(15)16/h4-5,7H,2-3,6,8,14H2,1H3
InChIKeyINKHGOBBWOWHPQ-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.82
Rot. Bonds3

About 1-[2-(4-amino-3-methylphenyl)sulfanylacetyl]pyrrolidin-2-one

1-[2-(4-amino-3-methylphenyl)sulfanylacetyl]pyrrolidin-2-one (PubChem CID 79148173) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 1-[2-(4-amino-3-methylphenyl)sulfanylacetyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-(4-amino-3-methylphenyl)sulfanylacetyl]pyrrolidin-2-one
PubChem CID79148173
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name1-[2-(4-amino-3-methylphenyl)sulfanylacetyl]pyrrolidin-2-one
SMILESCc1cc(SCC(=O)N2CCCC2=O)ccc1N
InChIInChI=1S/C13H16N2O2S/c1-9-7-10(4-5-11(9)14)18-8-13(17)15-6-2-3-12(15)16/h4-5,7H,2-3,6,8,14H2,1H3
InChIKeyINKHGOBBWOWHPQ-UHFFFAOYSA-N
XLogP1.82
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-amino-5-fluorophenyl)sulfanylacetyl]pyrrolidin-2-one
CID 79143623
1-[2-(2-amino-3-methylphenyl)sulfanylacetyl]pyrrolidin-2-one
CID 79146924
1-[2-(4-amino-3-methylphenyl)sulfanylethyl]pyrrolidine-2,5-dione
CID 79149005
1-[2-(5-amino-2-chlorophenyl)sulfanylacetyl]pyrrolidin-2-one
CID 79134547
1-[2-(4-amino-2-methoxyphenyl)sulfanylacetyl]pyrrolidin-2-one
CID 79830626
2-(4-amino-3-methylphenyl)sulfanyl-N-(4-methylphenyl)acetamide
CID 79147675
2-(4-amino-3-methylphenyl)sulfanyl-N-cycloheptylacetamide
CID 79148069
1-[2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one
CID 4845758
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 7788748
2-(4-amino-3-methylphenyl)sulfanyl-N-methyl-N-propan-2-ylacetamide
CID 79148103
2-methyl-4-(2-morpholin-4-ylethylsulfanyl)aniline
CID 79148751
2-(4-amino-3-methylphenyl)sulfanyl-N-(2,6-dimethylphenyl)acetamide
CID 79128316

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-amino-3-methylphenyl)sulfanylacetyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-(4-amino-3-methylphenyl)sulfanylacetyl]pyrrolidin-2-one (CID 79148173) is 1-[2-(4-amino-3-methylphenyl)sulfanylacetyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-(4-amino-3-methylphenyl)sulfanylacetyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-(4-amino-3-methylphenyl)sulfanylacetyl]pyrrolidin-2-one is Cc1cc(SCC(=O)N2CCCC2=O)ccc1N.
What is the InChIKey of 1-[2-(4-amino-3-methylphenyl)sulfanylacetyl]pyrrolidin-2-one?
The InChIKey is INKHGOBBWOWHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-9-7-10(4-5-11(9)14)18-8-13(17)15-6-2-3-12(15)16/h4-5,7H,2-3,6,8,14H2,1H3.
What are the key properties of 1-[2-(4-amino-3-methylphenyl)sulfanylacetyl]pyrrolidin-2-one?
1-[2-(4-amino-3-methylphenyl)sulfanylacetyl]pyrrolidin-2-one has a molecular weight of 264.35 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-amino-3-methylphenyl)sulfanylacetyl]pyrrolidin-2-one is sourced from PubChem (CID 79148173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).