(5aR,9aS)-4,5,5a,6,7,8,9,9a-octahydrobenzo[f][1,4]oxazepine-3-thione

C9H15NOS — CID 10241521

IUPAC(5aR,9aS)-4,5,5a,6,7,8,9,9a-octahydrobenzo[f][1,4]oxazepine-3-thione
SMILESS=C1CO[C@H]2CCCC[C@@H]2CN1
InChIInChI=1S/C9H15NOS/c12-9-6-11-8-4-2-1-3-7(8)5-10-9/h7-8H,1-6H2,(H,10,12)/t7-,8+/m1/s1
InChIKeyGNIQVODPRXXNJL-SFYZADRCSA-N
MW185.29 g/mol
LogP1.49
Rot. Bonds

About (5aR,9aS)-4,5,5a,6,7,8,9,9a-octahydrobenzo[f][1,4]oxazepine-3-thione

(5aR,9aS)-4,5,5a,6,7,8,9,9a-octahydrobenzo[f][1,4]oxazepine-3-thione (PubChem CID 10241521) has the molecular formula C9H15NOS and a molecular weight of 185.29 g/mol. Its IUPAC name is (5aR,9aS)-4,5,5a,6,7,8,9,9a-octahydrobenzo[f][1,4]oxazepine-3-thione.

Molecular Properties

Compound Name(5aR,9aS)-4,5,5a,6,7,8,9,9a-octahydrobenzo[f][1,4]oxazepine-3-thione
PubChem CID10241521
Molecular FormulaC9H15NOS
Molecular Weight185.29 g/mol
Exact Mass185.09
IUPAC Name(5aR,9aS)-4,5,5a,6,7,8,9,9a-octahydrobenzo[f][1,4]oxazepine-3-thione
SMILESS=C1CO[C@H]2CCCC[C@@H]2CN1
InChIInChI=1S/C9H15NOS/c12-9-6-11-8-4-2-1-3-7(8)5-10-9/h7-8H,1-6H2,(H,10,12)/t7-,8+/m1/s1
InChIKeyGNIQVODPRXXNJL-SFYZADRCSA-N
XLogP1.49
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.29
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5aR,9aS)-4,5,5a,6,7,8,9,9a-octahydrobenzo[f][1,4]oxazepine-3-thione?
The IUPAC name of (5aR,9aS)-4,5,5a,6,7,8,9,9a-octahydrobenzo[f][1,4]oxazepine-3-thione (CID 10241521) is (5aR,9aS)-4,5,5a,6,7,8,9,9a-octahydrobenzo[f][1,4]oxazepine-3-thione.
What is the SMILES notation for (5aR,9aS)-4,5,5a,6,7,8,9,9a-octahydrobenzo[f][1,4]oxazepine-3-thione?
The canonical SMILES for (5aR,9aS)-4,5,5a,6,7,8,9,9a-octahydrobenzo[f][1,4]oxazepine-3-thione is S=C1CO[C@H]2CCCC[C@@H]2CN1.
What is the InChIKey of (5aR,9aS)-4,5,5a,6,7,8,9,9a-octahydrobenzo[f][1,4]oxazepine-3-thione?
The InChIKey is GNIQVODPRXXNJL-SFYZADRCSA-N. The full InChI is InChI=1S/C9H15NOS/c12-9-6-11-8-4-2-1-3-7(8)5-10-9/h7-8H,1-6H2,(H,10,12)/t7-,8+/m1/s1.
What are the key properties of (5aR,9aS)-4,5,5a,6,7,8,9,9a-octahydrobenzo[f][1,4]oxazepine-3-thione?
(5aR,9aS)-4,5,5a,6,7,8,9,9a-octahydrobenzo[f][1,4]oxazepine-3-thione has a molecular weight of 185.29 g/mol, XLogP of 1.49, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aS)-4,5,5a,6,7,8,9,9a-octahydrobenzo[f][1,4]oxazepine-3-thione is sourced from PubChem (CID 10241521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).