2-(2-methyl-3-sulfanylpropanoyl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindole-1-carboxylic acid

C13H19NO4S — CID 13388648

IUPAC2-(2-methyl-3-sulfanylpropanoyl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindole-1-carboxylic acid
SMILESCC(CS)C(=O)N1C(=O)C2CCCCC2C1C(=O)O
InChIInChI=1S/C13H19NO4S/c1-7(6-19)11(15)14-10(13(17)18)8-4-2-3-5-9(8)12(14)16/h7-10,19H,2-6H2,1H3,(H,17,18)
InChIKeySZZIPICGSZDZRE-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.18
Rot. Bonds3

About 2-(2-methyl-3-sulfanylpropanoyl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindole-1-carboxylic acid

2-(2-methyl-3-sulfanylpropanoyl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindole-1-carboxylic acid (PubChem CID 13388648) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-(2-methyl-3-sulfanylpropanoyl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindole-1-carboxylic acid.

Molecular Properties

Compound Name2-(2-methyl-3-sulfanylpropanoyl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindole-1-carboxylic acid
PubChem CID13388648
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Name2-(2-methyl-3-sulfanylpropanoyl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindole-1-carboxylic acid
SMILESCC(CS)C(=O)N1C(=O)C2CCCCC2C1C(=O)O
InChIInChI=1S/C13H19NO4S/c1-7(6-19)11(15)14-10(13(17)18)8-4-2-3-5-9(8)12(14)16/h7-10,19H,2-6H2,1H3,(H,17,18)
InChIKeySZZIPICGSZDZRE-UHFFFAOYSA-N
XLogP1.18
TPSA74.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-3-sulfanylpropanoyl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindole-1-carboxylic acid?
The IUPAC name of 2-(2-methyl-3-sulfanylpropanoyl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindole-1-carboxylic acid (CID 13388648) is 2-(2-methyl-3-sulfanylpropanoyl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindole-1-carboxylic acid.
What is the SMILES notation for 2-(2-methyl-3-sulfanylpropanoyl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindole-1-carboxylic acid?
The canonical SMILES for 2-(2-methyl-3-sulfanylpropanoyl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindole-1-carboxylic acid is CC(CS)C(=O)N1C(=O)C2CCCCC2C1C(=O)O.
What is the InChIKey of 2-(2-methyl-3-sulfanylpropanoyl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindole-1-carboxylic acid?
The InChIKey is SZZIPICGSZDZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-7(6-19)11(15)14-10(13(17)18)8-4-2-3-5-9(8)12(14)16/h7-10,19H,2-6H2,1H3,(H,17,18).
What are the key properties of 2-(2-methyl-3-sulfanylpropanoyl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindole-1-carboxylic acid?
2-(2-methyl-3-sulfanylpropanoyl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindole-1-carboxylic acid has a molecular weight of 285.37 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-3-sulfanylpropanoyl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindole-1-carboxylic acid is sourced from PubChem (CID 13388648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).