(4aS,8aS)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]oxazine-2-thione

C8H13NOS — CID 131144176

IUPAC(4aS,8aS)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]oxazine-2-thione
SMILESS=C1N[C@H]2CCCC[C@@H]2CO1
InChIInChI=1S/C8H13NOS/c11-8-9-7-4-2-1-3-6(7)5-10-8/h6-7H,1-5H2,(H,9,11)/t6-,7+/m1/s1
InChIKeyDABKTXPVFNQALI-RQJHMYQMSA-N
MW171.26 g/mol
LogP1.45
Rot. Bonds

About (4aS,8aS)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]oxazine-2-thione

(4aS,8aS)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]oxazine-2-thione (PubChem CID 131144176) has the molecular formula C8H13NOS and a molecular weight of 171.26 g/mol. Its IUPAC name is (4aS,8aS)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]oxazine-2-thione.

Molecular Properties

Compound Name(4aS,8aS)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]oxazine-2-thione
PubChem CID131144176
Molecular FormulaC8H13NOS
Molecular Weight171.26 g/mol
Exact Mass171.07
IUPAC Name(4aS,8aS)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]oxazine-2-thione
SMILESS=C1N[C@H]2CCCC[C@@H]2CO1
InChIInChI=1S/C8H13NOS/c11-8-9-7-4-2-1-3-6(7)5-10-8/h6-7H,1-5H2,(H,9,11)/t6-,7+/m1/s1
InChIKeyDABKTXPVFNQALI-RQJHMYQMSA-N
XLogP1.45
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.26
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4aS,8aS)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]oxazine-2-thione 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 (4aS,8aS)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]oxazine-2-thione?
The IUPAC name of (4aS,8aS)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]oxazine-2-thione (CID 131144176) is (4aS,8aS)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]oxazine-2-thione.
What is the SMILES notation for (4aS,8aS)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]oxazine-2-thione?
The canonical SMILES for (4aS,8aS)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]oxazine-2-thione is S=C1N[C@H]2CCCC[C@@H]2CO1.
What is the InChIKey of (4aS,8aS)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]oxazine-2-thione?
The InChIKey is DABKTXPVFNQALI-RQJHMYQMSA-N. The full InChI is InChI=1S/C8H13NOS/c11-8-9-7-4-2-1-3-6(7)5-10-8/h6-7H,1-5H2,(H,9,11)/t6-,7+/m1/s1.
What are the key properties of (4aS,8aS)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]oxazine-2-thione?
(4aS,8aS)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]oxazine-2-thione has a molecular weight of 171.26 g/mol, XLogP of 1.45, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]oxazine-2-thione is sourced from PubChem (CID 131144176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).