2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-5-thiol

C8H15NS — CID 141422755

IUPAC2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-5-thiol
SMILESSC1CCC2CNCC2C1
InChIInChI=1S/C8H15NS/c10-8-2-1-6-4-9-5-7(6)3-8/h6-10H,1-5H2
InChIKeyRPDWYVKBBJODDH-UHFFFAOYSA-N
MW157.28 g/mol
LogP1.30
Rot. Bonds

About 2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-5-thiol

2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-5-thiol (PubChem CID 141422755) has the molecular formula C8H15NS and a molecular weight of 157.28 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-5-thiol.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-5-thiol
PubChem CID141422755
Molecular FormulaC8H15NS
Molecular Weight157.28 g/mol
Exact Mass157.09
IUPAC Name2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-5-thiol
SMILESSC1CCC2CNCC2C1
InChIInChI=1S/C8H15NS/c10-8-2-1-6-4-9-5-7(6)3-8/h6-10H,1-5H2
InChIKeyRPDWYVKBBJODDH-UHFFFAOYSA-N
XLogP1.30
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.28
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-5-thiol?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-5-thiol (CID 141422755) is 2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-5-thiol.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-5-thiol?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-5-thiol is SC1CCC2CNCC2C1.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-5-thiol?
The InChIKey is RPDWYVKBBJODDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NS/c10-8-2-1-6-4-9-5-7(6)3-8/h6-10H,1-5H2.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-5-thiol?
2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-5-thiol has a molecular weight of 157.28 g/mol, XLogP of 1.30, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-5-thiol is sourced from PubChem (CID 141422755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).