2-(2,3,3a,4,5,7a-hexahydro-1H-indol-3-yl)-1,3-thiazolidine

C11H18N2S — CID 70490890

IUPAC2-(2,3,3a,4,5,7a-hexahydro-1H-indol-3-yl)-1,3-thiazolidine
SMILESC1=CC2NCC(C3NCCS3)C2CC1
InChIInChI=1S/C11H18N2S/c1-2-4-10-8(3-1)9(7-13-10)11-12-5-6-14-11/h2,4,8-13H,1,3,5-7H2
InChIKeyDRRIIXVGURWPIY-UHFFFAOYSA-N
MW210.35 g/mol
LogP1.20
Rot. Bonds1

About 2-(2,3,3a,4,5,7a-hexahydro-1H-indol-3-yl)-1,3-thiazolidine

2-(2,3,3a,4,5,7a-hexahydro-1H-indol-3-yl)-1,3-thiazolidine (PubChem CID 70490890) has the molecular formula C11H18N2S and a molecular weight of 210.35 g/mol. Its IUPAC name is 2-(2,3,3a,4,5,7a-hexahydro-1H-indol-3-yl)-1,3-thiazolidine.

Molecular Properties

Compound Name2-(2,3,3a,4,5,7a-hexahydro-1H-indol-3-yl)-1,3-thiazolidine
PubChem CID70490890
Molecular FormulaC11H18N2S
Molecular Weight210.35 g/mol
Exact Mass210.12
IUPAC Name2-(2,3,3a,4,5,7a-hexahydro-1H-indol-3-yl)-1,3-thiazolidine
SMILESC1=CC2NCC(C3NCCS3)C2CC1
InChIInChI=1S/C11H18N2S/c1-2-4-10-8(3-1)9(7-13-10)11-12-5-6-14-11/h2,4,8-13H,1,3,5-7H2
InChIKeyDRRIIXVGURWPIY-UHFFFAOYSA-N
XLogP1.20
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.35
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,3a,4,5,7a-hexahydro-1H-indol-3-yl)-1,3-thiazolidine?
The IUPAC name of 2-(2,3,3a,4,5,7a-hexahydro-1H-indol-3-yl)-1,3-thiazolidine (CID 70490890) is 2-(2,3,3a,4,5,7a-hexahydro-1H-indol-3-yl)-1,3-thiazolidine.
What is the SMILES notation for 2-(2,3,3a,4,5,7a-hexahydro-1H-indol-3-yl)-1,3-thiazolidine?
The canonical SMILES for 2-(2,3,3a,4,5,7a-hexahydro-1H-indol-3-yl)-1,3-thiazolidine is C1=CC2NCC(C3NCCS3)C2CC1.
What is the InChIKey of 2-(2,3,3a,4,5,7a-hexahydro-1H-indol-3-yl)-1,3-thiazolidine?
The InChIKey is DRRIIXVGURWPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2S/c1-2-4-10-8(3-1)9(7-13-10)11-12-5-6-14-11/h2,4,8-13H,1,3,5-7H2.
What are the key properties of 2-(2,3,3a,4,5,7a-hexahydro-1H-indol-3-yl)-1,3-thiazolidine?
2-(2,3,3a,4,5,7a-hexahydro-1H-indol-3-yl)-1,3-thiazolidine has a molecular weight of 210.35 g/mol, XLogP of 1.20, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,3a,4,5,7a-hexahydro-1H-indol-3-yl)-1,3-thiazolidine is sourced from PubChem (CID 70490890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).