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

C12H19NO3S — CID 13388640

IUPAC2-(3-sulfanylpropanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid
SMILESO=C(O)C1C2CCCCC2CN1C(=O)CCS
InChIInChI=1S/C12H19NO3S/c14-10(5-6-17)13-7-8-3-1-2-4-9(8)11(13)12(15)16/h8-9,11,17H,1-7H2,(H,15,16)
InChIKeyHPHVSYSJPIGHDU-UHFFFAOYSA-N
MW257.35 g/mol
LogP1.41
Rot. Bonds3

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

2-(3-sulfanylpropanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid (PubChem CID 13388640) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 2-(3-sulfanylpropanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid.

Molecular Properties

Compound Name2-(3-sulfanylpropanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid
PubChem CID13388640
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name2-(3-sulfanylpropanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid
SMILESO=C(O)C1C2CCCCC2CN1C(=O)CCS
InChIInChI=1S/C12H19NO3S/c14-10(5-6-17)13-7-8-3-1-2-4-9(8)11(13)12(15)16/h8-9,11,17H,1-7H2,(H,15,16)
InChIKeyHPHVSYSJPIGHDU-UHFFFAOYSA-N
XLogP1.41
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3-sulfanylpropanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid?
The IUPAC name of 2-(3-sulfanylpropanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid (CID 13388640) is 2-(3-sulfanylpropanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid.
What is the SMILES notation for 2-(3-sulfanylpropanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid?
The canonical SMILES for 2-(3-sulfanylpropanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid is O=C(O)C1C2CCCCC2CN1C(=O)CCS.
What is the InChIKey of 2-(3-sulfanylpropanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid?
The InChIKey is HPHVSYSJPIGHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c14-10(5-6-17)13-7-8-3-1-2-4-9(8)11(13)12(15)16/h8-9,11,17H,1-7H2,(H,15,16).
What are the key properties of 2-(3-sulfanylpropanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid?
2-(3-sulfanylpropanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid has a molecular weight of 257.35 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-sulfanylpropanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid is sourced from PubChem (CID 13388640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).