3-naphthalen-1-yl-2H-1,2-oxazole-5-thione

C13H9NOS — CID 90730202

IUPAC3-naphthalen-1-yl-2H-1,2-oxazole-5-thione
SMILESS=c1cc(-c2cccc3ccccc23)[nH]o1
InChIInChI=1S/C13H9NOS/c16-13-8-12(14-15-13)11-7-3-5-9-4-1-2-6-10(9)11/h1-8,14H
InChIKeyVOJVMNGYZVWHGG-UHFFFAOYSA-N
MW227.29 g/mol
LogP4.16
Rot. Bonds1

About 3-naphthalen-1-yl-2H-1,2-oxazole-5-thione

3-naphthalen-1-yl-2H-1,2-oxazole-5-thione (PubChem CID 90730202) has the molecular formula C13H9NOS and a molecular weight of 227.29 g/mol. Its IUPAC name is 3-naphthalen-1-yl-2H-1,2-oxazole-5-thione.

Molecular Properties

Compound Name3-naphthalen-1-yl-2H-1,2-oxazole-5-thione
PubChem CID90730202
Molecular FormulaC13H9NOS
Molecular Weight227.29 g/mol
Exact Mass227.04
IUPAC Name3-naphthalen-1-yl-2H-1,2-oxazole-5-thione
SMILESS=c1cc(-c2cccc3ccccc23)[nH]o1
InChIInChI=1S/C13H9NOS/c16-13-8-12(14-15-13)11-7-3-5-9-4-1-2-6-10(9)11/h1-8,14H
InChIKeyVOJVMNGYZVWHGG-UHFFFAOYSA-N
XLogP4.16
TPSA28.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 54.16
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 3-naphthalen-1-yl-2H-1,2-oxazole-5-thione?
The IUPAC name of 3-naphthalen-1-yl-2H-1,2-oxazole-5-thione (CID 90730202) is 3-naphthalen-1-yl-2H-1,2-oxazole-5-thione.
What is the SMILES notation for 3-naphthalen-1-yl-2H-1,2-oxazole-5-thione?
The canonical SMILES for 3-naphthalen-1-yl-2H-1,2-oxazole-5-thione is S=c1cc(-c2cccc3ccccc23)[nH]o1.
What is the InChIKey of 3-naphthalen-1-yl-2H-1,2-oxazole-5-thione?
The InChIKey is VOJVMNGYZVWHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NOS/c16-13-8-12(14-15-13)11-7-3-5-9-4-1-2-6-10(9)11/h1-8,14H.
What are the key properties of 3-naphthalen-1-yl-2H-1,2-oxazole-5-thione?
3-naphthalen-1-yl-2H-1,2-oxazole-5-thione has a molecular weight of 227.29 g/mol, XLogP of 4.16, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-naphthalen-1-yl-2H-1,2-oxazole-5-thione is sourced from PubChem (CID 90730202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).