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

C8H7NO2S — CID 2772389

IUPAC5-methoxy-3H-1,3-benzoxazole-2-thione
SMILESCOc1ccc2oc(=S)[nH]c2c1
InChIInChI=1S/C8H7NO2S/c1-10-5-2-3-7-6(4-5)9-8(12)11-7/h2-4H,1H3,(H,9,12)
InChIKeyQGTUVLRFJOUWBN-UHFFFAOYSA-N
MW181.22 g/mol
LogP2.50
Rot. Bonds1

About 5-methoxy-3H-1,3-benzoxazole-2-thione

5-methoxy-3H-1,3-benzoxazole-2-thione (PubChem CID 2772389) has the molecular formula C8H7NO2S and a molecular weight of 181.22 g/mol. Its IUPAC name is 5-methoxy-3H-1,3-benzoxazole-2-thione.

Molecular Properties

Compound Name5-methoxy-3H-1,3-benzoxazole-2-thione
PubChem CID2772389
Molecular FormulaC8H7NO2S
Molecular Weight181.22 g/mol
Exact Mass181.02
IUPAC Name5-methoxy-3H-1,3-benzoxazole-2-thione
SMILESCOc1ccc2oc(=S)[nH]c2c1
InChIInChI=1S/C8H7NO2S/c1-10-5-2-3-7-6(4-5)9-8(12)11-7/h2-4H,1H3,(H,9,12)
InChIKeyQGTUVLRFJOUWBN-UHFFFAOYSA-N
XLogP2.50
TPSA38.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.22
LogP ≤ 52.50
H-Bond Donors ≤ 51
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 5-methoxy-3H-1,3-benzoxazole-2-thione?
The IUPAC name of 5-methoxy-3H-1,3-benzoxazole-2-thione (CID 2772389) is 5-methoxy-3H-1,3-benzoxazole-2-thione.
What is the SMILES notation for 5-methoxy-3H-1,3-benzoxazole-2-thione?
The canonical SMILES for 5-methoxy-3H-1,3-benzoxazole-2-thione is COc1ccc2oc(=S)[nH]c2c1.
What is the InChIKey of 5-methoxy-3H-1,3-benzoxazole-2-thione?
The InChIKey is QGTUVLRFJOUWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO2S/c1-10-5-2-3-7-6(4-5)9-8(12)11-7/h2-4H,1H3,(H,9,12).
What are the key properties of 5-methoxy-3H-1,3-benzoxazole-2-thione?
5-methoxy-3H-1,3-benzoxazole-2-thione has a molecular weight of 181.22 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3H-1,3-benzoxazole-2-thione is sourced from PubChem (CID 2772389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).