cyclohepta[d][1,3]oxazole-2-thione

C8H5NOS — CID 11286643

IUPACcyclohepta[d][1,3]oxazole-2-thione
SMILESS=c1nc2cccccc-2o1
InChIInChI=1S/C8H5NOS/c11-8-9-6-4-2-1-3-5-7(6)10-8/h1-5H
InChIKeyISJVVIREVZCPLN-UHFFFAOYSA-N
MW163.20 g/mol
LogP2.51
Rot. Bonds

About cyclohepta[d][1,3]oxazole-2-thione

cyclohepta[d][1,3]oxazole-2-thione (PubChem CID 11286643) has the molecular formula C8H5NOS and a molecular weight of 163.20 g/mol. Its IUPAC name is cyclohepta[d][1,3]oxazole-2-thione.

Molecular Properties

Compound Namecyclohepta[d][1,3]oxazole-2-thione
PubChem CID11286643
Molecular FormulaC8H5NOS
Molecular Weight163.20 g/mol
Exact Mass163.01
IUPAC Namecyclohepta[d][1,3]oxazole-2-thione
SMILESS=c1nc2cccccc-2o1
InChIInChI=1S/C8H5NOS/c11-8-9-6-4-2-1-3-5-7(6)10-8/h1-5H
InChIKeyISJVVIREVZCPLN-UHFFFAOYSA-N
XLogP2.51
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.20
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 cyclohepta[d][1,3]oxazole-2-thione?
The IUPAC name of cyclohepta[d][1,3]oxazole-2-thione (CID 11286643) is cyclohepta[d][1,3]oxazole-2-thione.
What is the SMILES notation for cyclohepta[d][1,3]oxazole-2-thione?
The canonical SMILES for cyclohepta[d][1,3]oxazole-2-thione is S=c1nc2cccccc-2o1.
What is the InChIKey of cyclohepta[d][1,3]oxazole-2-thione?
The InChIKey is ISJVVIREVZCPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NOS/c11-8-9-6-4-2-1-3-5-7(6)10-8/h1-5H.
What are the key properties of cyclohepta[d][1,3]oxazole-2-thione?
cyclohepta[d][1,3]oxazole-2-thione has a molecular weight of 163.20 g/mol, XLogP of 2.51, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohepta[d][1,3]oxazole-2-thione is sourced from PubChem (CID 11286643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).