1,3-benzodioxole-5-thiol

C7H6O2S — CID 2759847

IUPAC1,3-benzodioxole-5-thiol
SMILESSc1ccc2c(c1)OCO2
InChIInChI=1S/C7H6O2S/c10-5-1-2-6-7(3-5)9-4-8-6/h1-3,10H,4H2
InChIKeyRYUKSOMAQSVSMH-UHFFFAOYSA-N
MW154.19 g/mol
LogP1.70
Rot. Bonds

About 1,3-benzodioxole-5-thiol

1,3-benzodioxole-5-thiol (PubChem CID 2759847) has the molecular formula C7H6O2S and a molecular weight of 154.19 g/mol. Its IUPAC name is 1,3-benzodioxole-5-thiol.

Molecular Properties

Compound Name1,3-benzodioxole-5-thiol
PubChem CID2759847
Molecular FormulaC7H6O2S
Molecular Weight154.19 g/mol
Exact Mass154.01
IUPAC Name1,3-benzodioxole-5-thiol
SMILESSc1ccc2c(c1)OCO2
InChIInChI=1S/C7H6O2S/c10-5-1-2-6-7(3-5)9-4-8-6/h1-3,10H,4H2
InChIKeyRYUKSOMAQSVSMH-UHFFFAOYSA-N
XLogP1.70
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.19
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxole-5-thiol?
The IUPAC name of 1,3-benzodioxole-5-thiol (CID 2759847) is 1,3-benzodioxole-5-thiol.
What is the SMILES notation for 1,3-benzodioxole-5-thiol?
The canonical SMILES for 1,3-benzodioxole-5-thiol is Sc1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxole-5-thiol?
The InChIKey is RYUKSOMAQSVSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2S/c10-5-1-2-6-7(3-5)9-4-8-6/h1-3,10H,4H2.
What are the key properties of 1,3-benzodioxole-5-thiol?
1,3-benzodioxole-5-thiol has a molecular weight of 154.19 g/mol, XLogP of 1.70, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxole-5-thiol is sourced from PubChem (CID 2759847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).