6-amino-1,3-benzodioxole-5-thiol

C7H7NO2S — CID 15655429

IUPAC6-amino-1,3-benzodioxole-5-thiol
SMILESNc1cc2c(cc1S)OCO2
InChIInChI=1S/C7H7NO2S/c8-4-1-5-6(2-7(4)11)10-3-9-5/h1-2,11H,3,8H2
InChIKeyFOKRECJRSSWYCI-UHFFFAOYSA-N
MW169.20 g/mol
LogP1.29
Rot. Bonds

About 6-amino-1,3-benzodioxole-5-thiol

6-amino-1,3-benzodioxole-5-thiol (PubChem CID 15655429) has the molecular formula C7H7NO2S and a molecular weight of 169.20 g/mol. Its IUPAC name is 6-amino-1,3-benzodioxole-5-thiol.

Molecular Properties

Compound Name6-amino-1,3-benzodioxole-5-thiol
PubChem CID15655429
Molecular FormulaC7H7NO2S
Molecular Weight169.20 g/mol
Exact Mass169.02
IUPAC Name6-amino-1,3-benzodioxole-5-thiol
SMILESNc1cc2c(cc1S)OCO2
InChIInChI=1S/C7H7NO2S/c8-4-1-5-6(2-7(4)11)10-3-9-5/h1-2,11H,3,8H2
InChIKeyFOKRECJRSSWYCI-UHFFFAOYSA-N
XLogP1.29
TPSA44.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.20
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1,3-benzodioxole-5-thiol?
The IUPAC name of 6-amino-1,3-benzodioxole-5-thiol (CID 15655429) is 6-amino-1,3-benzodioxole-5-thiol.
What is the SMILES notation for 6-amino-1,3-benzodioxole-5-thiol?
The canonical SMILES for 6-amino-1,3-benzodioxole-5-thiol is Nc1cc2c(cc1S)OCO2.
What is the InChIKey of 6-amino-1,3-benzodioxole-5-thiol?
The InChIKey is FOKRECJRSSWYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2S/c8-4-1-5-6(2-7(4)11)10-3-9-5/h1-2,11H,3,8H2.
What are the key properties of 6-amino-1,3-benzodioxole-5-thiol?
6-amino-1,3-benzodioxole-5-thiol has a molecular weight of 169.20 g/mol, XLogP of 1.29, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1,3-benzodioxole-5-thiol is sourced from PubChem (CID 15655429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).