2-(3-acetylsulfanylpropanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid

C14H21NO4S — CID 13388638

IUPAC2-(3-acetylsulfanylpropanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid
SMILESCC(=O)SCCC(=O)N1CC2CCCCC2C1C(=O)O
InChIInChI=1S/C14H21NO4S/c1-9(16)20-7-6-12(17)15-8-10-4-2-3-5-11(10)13(15)14(18)19/h10-11,13H,2-8H2,1H3,(H,18,19)
InChIKeyMRDUIOHYFCWWFB-UHFFFAOYSA-N
MW299.39 g/mol
LogP1.76
Rot. Bonds4

About 2-(3-acetylsulfanylpropanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid

2-(3-acetylsulfanylpropanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid (PubChem CID 13388638) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is 2-(3-acetylsulfanylpropanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid.

Molecular Properties

Compound Name2-(3-acetylsulfanylpropanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid
PubChem CID13388638
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name2-(3-acetylsulfanylpropanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid
SMILESCC(=O)SCCC(=O)N1CC2CCCCC2C1C(=O)O
InChIInChI=1S/C14H21NO4S/c1-9(16)20-7-6-12(17)15-8-10-4-2-3-5-11(10)13(15)14(18)19/h10-11,13H,2-8H2,1H3,(H,18,19)
InChIKeyMRDUIOHYFCWWFB-UHFFFAOYSA-N
XLogP1.76
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3-acetylsulfanylpropanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid 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 2-(3-acetylsulfanylpropanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid?
The IUPAC name of 2-(3-acetylsulfanylpropanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid (CID 13388638) is 2-(3-acetylsulfanylpropanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid.
What is the SMILES notation for 2-(3-acetylsulfanylpropanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid?
The canonical SMILES for 2-(3-acetylsulfanylpropanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid is CC(=O)SCCC(=O)N1CC2CCCCC2C1C(=O)O.
What is the InChIKey of 2-(3-acetylsulfanylpropanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid?
The InChIKey is MRDUIOHYFCWWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-9(16)20-7-6-12(17)15-8-10-4-2-3-5-11(10)13(15)14(18)19/h10-11,13H,2-8H2,1H3,(H,18,19).
What are the key properties of 2-(3-acetylsulfanylpropanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid?
2-(3-acetylsulfanylpropanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid has a molecular weight of 299.39 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetylsulfanylpropanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid is sourced from PubChem (CID 13388638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).