3a,4,7,7a-tetrahydro-3H-1,3-benzoxazole-2-thione

C7H9NOS — CID 163953936

IUPAC3a,4,7,7a-tetrahydro-3H-1,3-benzoxazole-2-thione
SMILESS=C1NC2CC=CCC2O1
InChIInChI=1S/C7H9NOS/c10-7-8-5-3-1-2-4-6(5)9-7/h1-2,5-6H,3-4H2,(H,8,10)
InChIKeySBSDALGVGDBGKE-UHFFFAOYSA-N
MW155.22 g/mol
LogP0.98
Rot. Bonds

About 3a,4,7,7a-tetrahydro-3H-1,3-benzoxazole-2-thione

3a,4,7,7a-tetrahydro-3H-1,3-benzoxazole-2-thione (PubChem CID 163953936) has the molecular formula C7H9NOS and a molecular weight of 155.22 g/mol. Its IUPAC name is 3a,4,7,7a-tetrahydro-3H-1,3-benzoxazole-2-thione.

Molecular Properties

Compound Name3a,4,7,7a-tetrahydro-3H-1,3-benzoxazole-2-thione
PubChem CID163953936
Molecular FormulaC7H9NOS
Molecular Weight155.22 g/mol
Exact Mass155.04
IUPAC Name3a,4,7,7a-tetrahydro-3H-1,3-benzoxazole-2-thione
SMILESS=C1NC2CC=CCC2O1
InChIInChI=1S/C7H9NOS/c10-7-8-5-3-1-2-4-6(5)9-7/h1-2,5-6H,3-4H2,(H,8,10)
InChIKeySBSDALGVGDBGKE-UHFFFAOYSA-N
XLogP0.98
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.22
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3,3a,4,7,7a-Hexahydro-1,3-benzoxazole
CID 68213048
2,3,3a,6,7,7a-Hexahydro-1,3-benzoxazole
CID 152788471
5-[(E)-pent-2-enyl]-1,3-oxazolidine-2-thione
CID 100977005

Frequently Asked Questions

What is the IUPAC name of 3a,4,7,7a-tetrahydro-3H-1,3-benzoxazole-2-thione?
The IUPAC name of 3a,4,7,7a-tetrahydro-3H-1,3-benzoxazole-2-thione (CID 163953936) is 3a,4,7,7a-tetrahydro-3H-1,3-benzoxazole-2-thione.
What is the SMILES notation for 3a,4,7,7a-tetrahydro-3H-1,3-benzoxazole-2-thione?
The canonical SMILES for 3a,4,7,7a-tetrahydro-3H-1,3-benzoxazole-2-thione is S=C1NC2CC=CCC2O1.
What is the InChIKey of 3a,4,7,7a-tetrahydro-3H-1,3-benzoxazole-2-thione?
The InChIKey is SBSDALGVGDBGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NOS/c10-7-8-5-3-1-2-4-6(5)9-7/h1-2,5-6H,3-4H2,(H,8,10).
What are the key properties of 3a,4,7,7a-tetrahydro-3H-1,3-benzoxazole-2-thione?
3a,4,7,7a-tetrahydro-3H-1,3-benzoxazole-2-thione has a molecular weight of 155.22 g/mol, XLogP of 0.98, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,4,7,7a-tetrahydro-3H-1,3-benzoxazole-2-thione is sourced from PubChem (CID 163953936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).