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

C13H21NO3S — CID 13388641

IUPAC2-(2-methyl-3-sulfanylpropanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid
SMILESCC(CS)C(=O)N1CC2CCCCC2C1C(=O)O
InChIInChI=1S/C13H21NO3S/c1-8(7-18)12(15)14-6-9-4-2-3-5-10(9)11(14)13(16)17/h8-11,18H,2-7H2,1H3,(H,16,17)
InChIKeyZQWGKXOILPXFBQ-UHFFFAOYSA-N
MW271.38 g/mol
LogP1.65
Rot. Bonds3

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

2-(2-methyl-3-sulfanylpropanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid (PubChem CID 13388641) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is 2-(2-methyl-3-sulfanylpropanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid.

Molecular Properties

Compound Name2-(2-methyl-3-sulfanylpropanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid
PubChem CID13388641
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name2-(2-methyl-3-sulfanylpropanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid
SMILESCC(CS)C(=O)N1CC2CCCCC2C1C(=O)O
InChIInChI=1S/C13H21NO3S/c1-8(7-18)12(15)14-6-9-4-2-3-5-10(9)11(14)13(16)17/h8-11,18H,2-7H2,1H3,(H,16,17)
InChIKeyZQWGKXOILPXFBQ-UHFFFAOYSA-N
XLogP1.65
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-(2-methyl-3-sulfanylpropanoyl)-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-(2-methyl-3-sulfanylpropanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid?
The IUPAC name of 2-(2-methyl-3-sulfanylpropanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid (CID 13388641) is 2-(2-methyl-3-sulfanylpropanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid.
What is the SMILES notation for 2-(2-methyl-3-sulfanylpropanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid?
The canonical SMILES for 2-(2-methyl-3-sulfanylpropanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid is CC(CS)C(=O)N1CC2CCCCC2C1C(=O)O.
What is the InChIKey of 2-(2-methyl-3-sulfanylpropanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid?
The InChIKey is ZQWGKXOILPXFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-8(7-18)12(15)14-6-9-4-2-3-5-10(9)11(14)13(16)17/h8-11,18H,2-7H2,1H3,(H,16,17).
What are the key properties of 2-(2-methyl-3-sulfanylpropanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid?
2-(2-methyl-3-sulfanylpropanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid has a molecular weight of 271.38 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-3-sulfanylpropanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid is sourced from PubChem (CID 13388641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).