1,3-benzodioxole-2-thione

C7H4O2S — CID 641606

IUPAC1,3-benzodioxole-2-thione
SMILESS=c1oc2ccccc2o1
InChIInChI=1S/C7H4O2S/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H
InChIKeyRDEQTJHZORLIEL-UHFFFAOYSA-N
MW152.17 g/mol
LogP2.76
Rot. Bonds

About 1,3-benzodioxole-2-thione

1,3-benzodioxole-2-thione (PubChem CID 641606) has the molecular formula C7H4O2S and a molecular weight of 152.17 g/mol. Its IUPAC name is 1,3-benzodioxole-2-thione.

Molecular Properties

Compound Name1,3-benzodioxole-2-thione
PubChem CID641606
Molecular FormulaC7H4O2S
Molecular Weight152.17 g/mol
Exact Mass151.99
IUPAC Name1,3-benzodioxole-2-thione
SMILESS=c1oc2ccccc2o1
InChIInChI=1S/C7H4O2S/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H
InChIKeyRDEQTJHZORLIEL-UHFFFAOYSA-N
XLogP2.76
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.17
LogP ≤ 52.76
H-Bond Donors ≤ 50
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 1,3-benzodioxole-2-thione?
The IUPAC name of 1,3-benzodioxole-2-thione (CID 641606) is 1,3-benzodioxole-2-thione.
What is the SMILES notation for 1,3-benzodioxole-2-thione?
The canonical SMILES for 1,3-benzodioxole-2-thione is S=c1oc2ccccc2o1.
What is the InChIKey of 1,3-benzodioxole-2-thione?
The InChIKey is RDEQTJHZORLIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4O2S/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H.
What are the key properties of 1,3-benzodioxole-2-thione?
1,3-benzodioxole-2-thione has a molecular weight of 152.17 g/mol, XLogP of 2.76, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxole-2-thione is sourced from PubChem (CID 641606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).