3,4,5,6-tetrahydro-2H-thiazocine

C6H11NS — CID 67177345

IUPAC3,4,5,6-tetrahydro-2H-thiazocine
SMILESC1=CSNCCCC1
InChIInChI=1S/C6H11NS/c1-2-4-6-8-7-5-3-1/h4,6-7H,1-3,5H2
InChIKeyYUPIUKQRSZSBAD-UHFFFAOYSA-N
MW129.23 g/mol
LogP1.92
Rot. Bonds

About 3,4,5,6-tetrahydro-2H-thiazocine

3,4,5,6-tetrahydro-2H-thiazocine (PubChem CID 67177345) has the molecular formula C6H11NS and a molecular weight of 129.23 g/mol. Its IUPAC name is 3,4,5,6-tetrahydro-2H-thiazocine.

Molecular Properties

Compound Name3,4,5,6-tetrahydro-2H-thiazocine
PubChem CID67177345
Molecular FormulaC6H11NS
Molecular Weight129.23 g/mol
Exact Mass129.06
IUPAC Name3,4,5,6-tetrahydro-2H-thiazocine
SMILESC1=CSNCCCC1
InChIInChI=1S/C6H11NS/c1-2-4-6-8-7-5-3-1/h4,6-7H,1-3,5H2
InChIKeyYUPIUKQRSZSBAD-UHFFFAOYSA-N
XLogP1.92
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.23
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,4,5,6-tetrahydro-2H-thiazocine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetrahydro-2H-thiazocine?
The IUPAC name of 3,4,5,6-tetrahydro-2H-thiazocine (CID 67177345) is 3,4,5,6-tetrahydro-2H-thiazocine.
What is the SMILES notation for 3,4,5,6-tetrahydro-2H-thiazocine?
The canonical SMILES for 3,4,5,6-tetrahydro-2H-thiazocine is C1=CSNCCCC1.
What is the InChIKey of 3,4,5,6-tetrahydro-2H-thiazocine?
The InChIKey is YUPIUKQRSZSBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NS/c1-2-4-6-8-7-5-3-1/h4,6-7H,1-3,5H2.
What are the key properties of 3,4,5,6-tetrahydro-2H-thiazocine?
3,4,5,6-tetrahydro-2H-thiazocine has a molecular weight of 129.23 g/mol, XLogP of 1.92, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetrahydro-2H-thiazocine is sourced from PubChem (CID 67177345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).