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

C13H16N2O2S — CID 79146924

IUPAC1-[2-(2-amino-3-methylphenyl)sulfanylacetyl]pyrrolidin-2-one
SMILESCc1cccc(SCC(=O)N2CCCC2=O)c1N
InChIInChI=1S/C13H16N2O2S/c1-9-4-2-5-10(13(9)14)18-8-12(17)15-7-3-6-11(15)16/h2,4-5H,3,6-8,14H2,1H3
InChIKeyCSTAPUVWDDUYOK-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.82
Rot. Bonds3

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

1-[2-(2-amino-3-methylphenyl)sulfanylacetyl]pyrrolidin-2-one (PubChem CID 79146924) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 1-[2-(2-amino-3-methylphenyl)sulfanylacetyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-(2-amino-3-methylphenyl)sulfanylacetyl]pyrrolidin-2-one
PubChem CID79146924
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name1-[2-(2-amino-3-methylphenyl)sulfanylacetyl]pyrrolidin-2-one
SMILESCc1cccc(SCC(=O)N2CCCC2=O)c1N
InChIInChI=1S/C13H16N2O2S/c1-9-4-2-5-10(13(9)14)18-8-12(17)15-7-3-6-11(15)16/h2,4-5H,3,6-8,14H2,1H3
InChIKeyCSTAPUVWDDUYOK-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-(4-amino-3-methylphenyl)sulfanylacetyl]pyrrolidin-2-one
CID 79148173
1-[2-(2-amino-5-fluorophenyl)sulfanylacetyl]pyrrolidin-2-one
CID 79143623
1-[2-(5-amino-2-chlorophenyl)sulfanylacetyl]pyrrolidin-2-one
CID 79134547
1-[2-(4-amino-2-methoxyphenyl)sulfanylacetyl]pyrrolidin-2-one
CID 79830626
1-[2-(4-hydroxynaphthalen-1-yl)sulfanylacetyl]pyrrolidin-2-one
CID 115945293
tert-butyl 2-(2-amino-3-methylphenyl)sulfanylacetate
CID 79147155
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 7788748
2-(2-amino-3-methylphenyl)sulfanyl-N,N-di(propan-2-yl)acetamide
CID 79147428
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-methyl-2-nitrobenzoate
CID 7290874
2-(2-amino-3-methylphenyl)sulfanyl-N-(3-methylbutan-2-yl)acetamide
CID 79147255
2-(2-amino-3-methylphenyl)sulfanyl-N-cyclohexyl-N-ethylacetamide
CID 79130628
2-(2-amino-3-methylphenyl)sulfanyl-N-(tert-butylcarbamoyl)acetamide
CID 79146926

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-amino-3-methylphenyl)sulfanylacetyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-(2-amino-3-methylphenyl)sulfanylacetyl]pyrrolidin-2-one (CID 79146924) is 1-[2-(2-amino-3-methylphenyl)sulfanylacetyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-(2-amino-3-methylphenyl)sulfanylacetyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-(2-amino-3-methylphenyl)sulfanylacetyl]pyrrolidin-2-one is Cc1cccc(SCC(=O)N2CCCC2=O)c1N.
What is the InChIKey of 1-[2-(2-amino-3-methylphenyl)sulfanylacetyl]pyrrolidin-2-one?
The InChIKey is CSTAPUVWDDUYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-9-4-2-5-10(13(9)14)18-8-12(17)15-7-3-6-11(15)16/h2,4-5H,3,6-8,14H2,1H3.
What are the key properties of 1-[2-(2-amino-3-methylphenyl)sulfanylacetyl]pyrrolidin-2-one?
1-[2-(2-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-(2-amino-3-methylphenyl)sulfanylacetyl]pyrrolidin-2-one is sourced from PubChem (CID 79146924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).