(6Z)-1,2,3,4,5,8-hexahydroazocine-3-thiol

C7H13NS — CID 174303320

IUPAC(6Z)-1,2,3,4,5,8-hexahydroazocine-3-thiol
SMILESSC1CC/C=C\CNC1
InChIInChI=1S/C7H13NS/c9-7-4-2-1-3-5-8-6-7/h1,3,7-9H,2,4-6H2/b3-1-
InChIKeyAVTOVJTWHRRENM-IWQZZHSRSA-N
MW143.26 g/mol
LogP1.22
Rot. Bonds

About (6Z)-1,2,3,4,5,8-hexahydroazocine-3-thiol

(6Z)-1,2,3,4,5,8-hexahydroazocine-3-thiol (PubChem CID 174303320) has the molecular formula C7H13NS and a molecular weight of 143.26 g/mol. Its IUPAC name is (6Z)-1,2,3,4,5,8-hexahydroazocine-3-thiol.

Molecular Properties

Compound Name(6Z)-1,2,3,4,5,8-hexahydroazocine-3-thiol
PubChem CID174303320
Molecular FormulaC7H13NS
Molecular Weight143.26 g/mol
Exact Mass143.08
IUPAC Name(6Z)-1,2,3,4,5,8-hexahydroazocine-3-thiol
SMILESSC1CC/C=C\CNC1
InChIInChI=1S/C7H13NS/c9-7-4-2-1-3-5-8-6-7/h1,3,7-9H,2,4-6H2/b3-1-
InChIKeyAVTOVJTWHRRENM-IWQZZHSRSA-N
XLogP1.22
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.26
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6Z)-1,2,3,4,5,8-hexahydroazocine-3-thiol?
The IUPAC name of (6Z)-1,2,3,4,5,8-hexahydroazocine-3-thiol (CID 174303320) is (6Z)-1,2,3,4,5,8-hexahydroazocine-3-thiol.
What is the SMILES notation for (6Z)-1,2,3,4,5,8-hexahydroazocine-3-thiol?
The canonical SMILES for (6Z)-1,2,3,4,5,8-hexahydroazocine-3-thiol is SC1CC/C=C\CNC1.
What is the InChIKey of (6Z)-1,2,3,4,5,8-hexahydroazocine-3-thiol?
The InChIKey is AVTOVJTWHRRENM-IWQZZHSRSA-N. The full InChI is InChI=1S/C7H13NS/c9-7-4-2-1-3-5-8-6-7/h1,3,7-9H,2,4-6H2/b3-1-.
What are the key properties of (6Z)-1,2,3,4,5,8-hexahydroazocine-3-thiol?
(6Z)-1,2,3,4,5,8-hexahydroazocine-3-thiol has a molecular weight of 143.26 g/mol, XLogP of 1.22, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-1,2,3,4,5,8-hexahydroazocine-3-thiol is sourced from PubChem (CID 174303320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).