3H-1,3-benzoxazole-2-thione

C7H5NOS — CID 712377

IUPAC3H-1,3-benzoxazole-2-thione
SMILESS=c1[nH]c2ccccc2o1
InChIInChI=1S/C7H5NOS/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H,8,10)
InChIKeyFLFWJIBUZQARMD-UHFFFAOYSA-N
MW151.19 g/mol
LogP2.49
Rot. Bonds

About 3H-1,3-benzoxazole-2-thione

3H-1,3-benzoxazole-2-thione (PubChem CID 712377) has the molecular formula C7H5NOS and a molecular weight of 151.19 g/mol. Its IUPAC name is 3H-1,3-benzoxazole-2-thione.

Molecular Properties

Compound Name3H-1,3-benzoxazole-2-thione
PubChem CID712377
Molecular FormulaC7H5NOS
Molecular Weight151.19 g/mol
Exact Mass151.01
IUPAC Name3H-1,3-benzoxazole-2-thione
SMILESS=c1[nH]c2ccccc2o1
InChIInChI=1S/C7H5NOS/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H,8,10)
InChIKeyFLFWJIBUZQARMD-UHFFFAOYSA-N
XLogP2.49
TPSA28.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.19
LogP ≤ 52.49
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 3H-1,3-benzoxazole-2-thione?
The IUPAC name of 3H-1,3-benzoxazole-2-thione (CID 712377) is 3H-1,3-benzoxazole-2-thione.
What is the SMILES notation for 3H-1,3-benzoxazole-2-thione?
The canonical SMILES for 3H-1,3-benzoxazole-2-thione is S=c1[nH]c2ccccc2o1.
What is the InChIKey of 3H-1,3-benzoxazole-2-thione?
The InChIKey is FLFWJIBUZQARMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NOS/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H,8,10).
What are the key properties of 3H-1,3-benzoxazole-2-thione?
3H-1,3-benzoxazole-2-thione has a molecular weight of 151.19 g/mol, XLogP of 2.49, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-1,3-benzoxazole-2-thione is sourced from PubChem (CID 712377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).