5-methoxy-1,3,2-benzodioxathiole

C7H6O3S — CID 123805360

IUPAC5-methoxy-1,3,2-benzodioxathiole
SMILESCOc1ccc2c(c1)OSO2
InChIInChI=1S/C7H6O3S/c1-8-5-2-3-6-7(4-5)10-11-9-6/h2-4H,1H3
InChIKeyUWZHRBVRKAXFTC-UHFFFAOYSA-N
MW170.19 g/mol
LogP2.03
Rot. Bonds1

About 5-methoxy-1,3,2-benzodioxathiole

5-methoxy-1,3,2-benzodioxathiole (PubChem CID 123805360) has the molecular formula C7H6O3S and a molecular weight of 170.19 g/mol. Its IUPAC name is 5-methoxy-1,3,2-benzodioxathiole.

Molecular Properties

Compound Name5-methoxy-1,3,2-benzodioxathiole
PubChem CID123805360
Molecular FormulaC7H6O3S
Molecular Weight170.19 g/mol
Exact Mass170.00
IUPAC Name5-methoxy-1,3,2-benzodioxathiole
SMILESCOc1ccc2c(c1)OSO2
InChIInChI=1S/C7H6O3S/c1-8-5-2-3-6-7(4-5)10-11-9-6/h2-4H,1H3
InChIKeyUWZHRBVRKAXFTC-UHFFFAOYSA-N
XLogP2.03
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.19
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-1,3,2-benzodioxathiole?
The IUPAC name of 5-methoxy-1,3,2-benzodioxathiole (CID 123805360) is 5-methoxy-1,3,2-benzodioxathiole.
What is the SMILES notation for 5-methoxy-1,3,2-benzodioxathiole?
The canonical SMILES for 5-methoxy-1,3,2-benzodioxathiole is COc1ccc2c(c1)OSO2.
What is the InChIKey of 5-methoxy-1,3,2-benzodioxathiole?
The InChIKey is UWZHRBVRKAXFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O3S/c1-8-5-2-3-6-7(4-5)10-11-9-6/h2-4H,1H3.
What are the key properties of 5-methoxy-1,3,2-benzodioxathiole?
5-methoxy-1,3,2-benzodioxathiole has a molecular weight of 170.19 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1,3,2-benzodioxathiole is sourced from PubChem (CID 123805360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).