2-(3-acetylsulfanyl-2-methylpropanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid;chloroform

C16H24Cl3NO4S — CID 56659094

IUPAC2-(3-acetylsulfanyl-2-methylpropanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid;chloroform
SMILESCC(=O)SCC(C)C(=O)N1CC2CCCCC2C1C(=O)O.ClC(Cl)Cl
InChIInChI=1S/C15H23NO4S.CHCl3/c1-9(8-21-10(2)17)14(18)16-7-11-5-3-4-6-12(11)13(16)15(19)20;2-1(3)4/h9,11-13H,3-8H2,1-2H3,(H,19,20);1H
InChIKeyIBROCRMMRNECEN-UHFFFAOYSA-N
MW432.80 g/mol
LogP3.99
Rot. Bonds4

About 2-(3-acetylsulfanyl-2-methylpropanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid;chloroform

2-(3-acetylsulfanyl-2-methylpropanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid;chloroform (PubChem CID 56659094) has the molecular formula C16H24Cl3NO4S and a molecular weight of 432.80 g/mol. Its IUPAC name is 2-(3-acetylsulfanyl-2-methylpropanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid;chloroform.

Molecular Properties

Compound Name2-(3-acetylsulfanyl-2-methylpropanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid;chloroform
PubChem CID56659094
Molecular FormulaC16H24Cl3NO4S
Molecular Weight432.80 g/mol
Exact Mass431.05
IUPAC Name2-(3-acetylsulfanyl-2-methylpropanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid;chloroform
SMILESCC(=O)SCC(C)C(=O)N1CC2CCCCC2C1C(=O)O.ClC(Cl)Cl
InChIInChI=1S/C15H23NO4S.CHCl3/c1-9(8-21-10(2)17)14(18)16-7-11-5-3-4-6-12(11)13(16)15(19)20;2-1(3)4/h9,11-13H,3-8H2,1-2H3,(H,19,20);1H
InChIKeyIBROCRMMRNECEN-UHFFFAOYSA-N
XLogP3.99
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.80
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-acetylsulfanyl-2-methylpropanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid;chloroform?
The IUPAC name of 2-(3-acetylsulfanyl-2-methylpropanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid;chloroform (CID 56659094) is 2-(3-acetylsulfanyl-2-methylpropanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid;chloroform.
What is the SMILES notation for 2-(3-acetylsulfanyl-2-methylpropanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid;chloroform?
The canonical SMILES for 2-(3-acetylsulfanyl-2-methylpropanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid;chloroform is CC(=O)SCC(C)C(=O)N1CC2CCCCC2C1C(=O)O.ClC(Cl)Cl.
What is the InChIKey of 2-(3-acetylsulfanyl-2-methylpropanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid;chloroform?
The InChIKey is IBROCRMMRNECEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S.CHCl3/c1-9(8-21-10(2)17)14(18)16-7-11-5-3-4-6-12(11)13(16)15(19)20;2-1(3)4/h9,11-13H,3-8H2,1-2H3,(H,19,20);1H.
What are the key properties of 2-(3-acetylsulfanyl-2-methylpropanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid;chloroform?
2-(3-acetylsulfanyl-2-methylpropanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid;chloroform has a molecular weight of 432.80 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetylsulfanyl-2-methylpropanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid;chloroform is sourced from PubChem (CID 56659094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).