6-methoxy-3-methyl-1,3-benzoxazole-2-thione

C9H9NO2S — CID 71320502

IUPAC6-methoxy-3-methyl-1,3-benzoxazole-2-thione
SMILESCOc1ccc2c(c1)oc(=S)n2C
InChIInChI=1S/C9H9NO2S/c1-10-7-4-3-6(11-2)5-8(7)12-9(10)13/h3-5H,1-2H3
InChIKeyRUYXYLTZOKYKRR-UHFFFAOYSA-N
MW195.24 g/mol
LogP2.51
Rot. Bonds1

About 6-methoxy-3-methyl-1,3-benzoxazole-2-thione

6-methoxy-3-methyl-1,3-benzoxazole-2-thione (PubChem CID 71320502) has the molecular formula C9H9NO2S and a molecular weight of 195.24 g/mol. Its IUPAC name is 6-methoxy-3-methyl-1,3-benzoxazole-2-thione.

Molecular Properties

Compound Name6-methoxy-3-methyl-1,3-benzoxazole-2-thione
PubChem CID71320502
Molecular FormulaC9H9NO2S
Molecular Weight195.24 g/mol
Exact Mass195.04
IUPAC Name6-methoxy-3-methyl-1,3-benzoxazole-2-thione
SMILESCOc1ccc2c(c1)oc(=S)n2C
InChIInChI=1S/C9H9NO2S/c1-10-7-4-3-6(11-2)5-8(7)12-9(10)13/h3-5H,1-2H3
InChIKeyRUYXYLTZOKYKRR-UHFFFAOYSA-N
XLogP2.51
TPSA27.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 6-methoxy-3-methyl-1,3-benzoxazole-2-thione?
The IUPAC name of 6-methoxy-3-methyl-1,3-benzoxazole-2-thione (CID 71320502) is 6-methoxy-3-methyl-1,3-benzoxazole-2-thione.
What is the SMILES notation for 6-methoxy-3-methyl-1,3-benzoxazole-2-thione?
The canonical SMILES for 6-methoxy-3-methyl-1,3-benzoxazole-2-thione is COc1ccc2c(c1)oc(=S)n2C.
What is the InChIKey of 6-methoxy-3-methyl-1,3-benzoxazole-2-thione?
The InChIKey is RUYXYLTZOKYKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2S/c1-10-7-4-3-6(11-2)5-8(7)12-9(10)13/h3-5H,1-2H3.
What are the key properties of 6-methoxy-3-methyl-1,3-benzoxazole-2-thione?
6-methoxy-3-methyl-1,3-benzoxazole-2-thione has a molecular weight of 195.24 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3-methyl-1,3-benzoxazole-2-thione is sourced from PubChem (CID 71320502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).