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

C14H19NO5S — CID 13388645

IUPAC2-(3-acetylsulfanylpropanoyl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindole-1-carboxylic acid
SMILESCC(=O)SCCC(=O)N1C(=O)C2CCCCC2C1C(=O)O
InChIInChI=1S/C14H19NO5S/c1-8(16)21-7-6-11(17)15-12(14(19)20)9-4-2-3-5-10(9)13(15)18/h9-10,12H,2-7H2,1H3,(H,19,20)
InChIKeyXUUYKNAQJDUCSK-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.28
Rot. Bonds4

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

2-(3-acetylsulfanylpropanoyl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindole-1-carboxylic acid (PubChem CID 13388645) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-(3-acetylsulfanylpropanoyl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindole-1-carboxylic acid.

Molecular Properties

Compound Name2-(3-acetylsulfanylpropanoyl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindole-1-carboxylic acid
PubChem CID13388645
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name2-(3-acetylsulfanylpropanoyl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindole-1-carboxylic acid
SMILESCC(=O)SCCC(=O)N1C(=O)C2CCCCC2C1C(=O)O
InChIInChI=1S/C14H19NO5S/c1-8(16)21-7-6-11(17)15-12(14(19)20)9-4-2-3-5-10(9)13(15)18/h9-10,12H,2-7H2,1H3,(H,19,20)
InChIKeyXUUYKNAQJDUCSK-UHFFFAOYSA-N
XLogP1.28
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-acetylsulfanylpropanoyl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindole-1-carboxylic acid?
The IUPAC name of 2-(3-acetylsulfanylpropanoyl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindole-1-carboxylic acid (CID 13388645) is 2-(3-acetylsulfanylpropanoyl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindole-1-carboxylic acid.
What is the SMILES notation for 2-(3-acetylsulfanylpropanoyl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindole-1-carboxylic acid?
The canonical SMILES for 2-(3-acetylsulfanylpropanoyl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindole-1-carboxylic acid is CC(=O)SCCC(=O)N1C(=O)C2CCCCC2C1C(=O)O.
What is the InChIKey of 2-(3-acetylsulfanylpropanoyl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindole-1-carboxylic acid?
The InChIKey is XUUYKNAQJDUCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-8(16)21-7-6-11(17)15-12(14(19)20)9-4-2-3-5-10(9)13(15)18/h9-10,12H,2-7H2,1H3,(H,19,20).
What are the key properties of 2-(3-acetylsulfanylpropanoyl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindole-1-carboxylic acid?
2-(3-acetylsulfanylpropanoyl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindole-1-carboxylic acid has a molecular weight of 313.38 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetylsulfanylpropanoyl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindole-1-carboxylic acid is sourced from PubChem (CID 13388645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).