4H-1,4-benzoxazepine-5-thione

C9H7NOS — CID 14712343

IUPAC4H-1,4-benzoxazepine-5-thione
SMILESS=C1NC=COc2ccccc21
InChIInChI=1S/C9H7NOS/c12-9-7-3-1-2-4-8(7)11-6-5-10-9/h1-6H,(H,10,12)
InChIKeyNXJBONCOOSEVII-UHFFFAOYSA-N
MW177.23 g/mol
LogP1.82
Rot. Bonds

About 4H-1,4-benzoxazepine-5-thione

4H-1,4-benzoxazepine-5-thione (PubChem CID 14712343) has the molecular formula C9H7NOS and a molecular weight of 177.23 g/mol. Its IUPAC name is 4H-1,4-benzoxazepine-5-thione.

Molecular Properties

Compound Name4H-1,4-benzoxazepine-5-thione
PubChem CID14712343
Molecular FormulaC9H7NOS
Molecular Weight177.23 g/mol
Exact Mass177.02
IUPAC Name4H-1,4-benzoxazepine-5-thione
SMILESS=C1NC=COc2ccccc21
InChIInChI=1S/C9H7NOS/c12-9-7-3-1-2-4-8(7)11-6-5-10-9/h1-6H,(H,10,12)
InChIKeyNXJBONCOOSEVII-UHFFFAOYSA-N
XLogP1.82
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.23
LogP ≤ 51.82
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 4H-1,4-benzoxazepine-5-thione?
The IUPAC name of 4H-1,4-benzoxazepine-5-thione (CID 14712343) is 4H-1,4-benzoxazepine-5-thione.
What is the SMILES notation for 4H-1,4-benzoxazepine-5-thione?
The canonical SMILES for 4H-1,4-benzoxazepine-5-thione is S=C1NC=COc2ccccc21.
What is the InChIKey of 4H-1,4-benzoxazepine-5-thione?
The InChIKey is NXJBONCOOSEVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NOS/c12-9-7-3-1-2-4-8(7)11-6-5-10-9/h1-6H,(H,10,12).
What are the key properties of 4H-1,4-benzoxazepine-5-thione?
4H-1,4-benzoxazepine-5-thione has a molecular weight of 177.23 g/mol, XLogP of 1.82, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4H-1,4-benzoxazepine-5-thione is sourced from PubChem (CID 14712343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).