1-(5-amino-1,3-dihydroisoindol-2-yl)-2-methyl-3-methylsulfanylpropan-1-one

C13H18N2OS — CID 114221708

IUPAC1-(5-amino-1,3-dihydroisoindol-2-yl)-2-methyl-3-methylsulfanylpropan-1-one
SMILESCSCC(C)C(=O)N1Cc2ccc(N)cc2C1
InChIInChI=1S/C13H18N2OS/c1-9(8-17-2)13(16)15-6-10-3-4-12(14)5-11(10)7-15/h3-5,9H,6-8,14H2,1-2H3
InChIKeyLGHBHSOKBPDGPI-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.11
Rot. Bonds3

About 1-(5-amino-1,3-dihydroisoindol-2-yl)-2-methyl-3-methylsulfanylpropan-1-one

1-(5-amino-1,3-dihydroisoindol-2-yl)-2-methyl-3-methylsulfanylpropan-1-one (PubChem CID 114221708) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 1-(5-amino-1,3-dihydroisoindol-2-yl)-2-methyl-3-methylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-(5-amino-1,3-dihydroisoindol-2-yl)-2-methyl-3-methylsulfanylpropan-1-one
PubChem CID114221708
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name1-(5-amino-1,3-dihydroisoindol-2-yl)-2-methyl-3-methylsulfanylpropan-1-one
SMILESCSCC(C)C(=O)N1Cc2ccc(N)cc2C1
InChIInChI=1S/C13H18N2OS/c1-9(8-17-2)13(16)15-6-10-3-4-12(14)5-11(10)7-15/h3-5,9H,6-8,14H2,1-2H3
InChIKeyLGHBHSOKBPDGPI-UHFFFAOYSA-N
XLogP2.11
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(5-amino-1,3-dihydroisoindol-2-yl)-2-methyl-3-methylsulfanylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-1,3-dihydroisoindol-2-yl)-2-methyl-3-methylsulfanylpropan-1-one?
The IUPAC name of 1-(5-amino-1,3-dihydroisoindol-2-yl)-2-methyl-3-methylsulfanylpropan-1-one (CID 114221708) is 1-(5-amino-1,3-dihydroisoindol-2-yl)-2-methyl-3-methylsulfanylpropan-1-one.
What is the SMILES notation for 1-(5-amino-1,3-dihydroisoindol-2-yl)-2-methyl-3-methylsulfanylpropan-1-one?
The canonical SMILES for 1-(5-amino-1,3-dihydroisoindol-2-yl)-2-methyl-3-methylsulfanylpropan-1-one is CSCC(C)C(=O)N1Cc2ccc(N)cc2C1.
What is the InChIKey of 1-(5-amino-1,3-dihydroisoindol-2-yl)-2-methyl-3-methylsulfanylpropan-1-one?
The InChIKey is LGHBHSOKBPDGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-9(8-17-2)13(16)15-6-10-3-4-12(14)5-11(10)7-15/h3-5,9H,6-8,14H2,1-2H3.
What are the key properties of 1-(5-amino-1,3-dihydroisoindol-2-yl)-2-methyl-3-methylsulfanylpropan-1-one?
1-(5-amino-1,3-dihydroisoindol-2-yl)-2-methyl-3-methylsulfanylpropan-1-one has a molecular weight of 250.37 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-1,3-dihydroisoindol-2-yl)-2-methyl-3-methylsulfanylpropan-1-one is sourced from PubChem (CID 114221708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).