5,6-dichloro-1,3-benzodioxole-2-thione

C7H2Cl2O2S — CID 154109938

IUPAC5,6-dichloro-1,3-benzodioxole-2-thione
SMILESS=c1oc2cc(Cl)c(Cl)cc2o1
InChIInChI=1S/C7H2Cl2O2S/c8-3-1-5-6(2-4(3)9)11-7(12)10-5/h1-2H
InChIKeyFXLMBHMILGHGPK-UHFFFAOYSA-N
MW221.06 g/mol
LogP4.06
Rot. Bonds

About 5,6-dichloro-1,3-benzodioxole-2-thione

5,6-dichloro-1,3-benzodioxole-2-thione (PubChem CID 154109938) has the molecular formula C7H2Cl2O2S and a molecular weight of 221.06 g/mol. Its IUPAC name is 5,6-dichloro-1,3-benzodioxole-2-thione.

Molecular Properties

Compound Name5,6-dichloro-1,3-benzodioxole-2-thione
PubChem CID154109938
Molecular FormulaC7H2Cl2O2S
Molecular Weight221.06 g/mol
Exact Mass219.92
IUPAC Name5,6-dichloro-1,3-benzodioxole-2-thione
SMILESS=c1oc2cc(Cl)c(Cl)cc2o1
InChIInChI=1S/C7H2Cl2O2S/c8-3-1-5-6(2-4(3)9)11-7(12)10-5/h1-2H
InChIKeyFXLMBHMILGHGPK-UHFFFAOYSA-N
XLogP4.06
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.06
LogP ≤ 54.06
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 5,6-dichloro-1,3-benzodioxole-2-thione?
The IUPAC name of 5,6-dichloro-1,3-benzodioxole-2-thione (CID 154109938) is 5,6-dichloro-1,3-benzodioxole-2-thione.
What is the SMILES notation for 5,6-dichloro-1,3-benzodioxole-2-thione?
The canonical SMILES for 5,6-dichloro-1,3-benzodioxole-2-thione is S=c1oc2cc(Cl)c(Cl)cc2o1.
What is the InChIKey of 5,6-dichloro-1,3-benzodioxole-2-thione?
The InChIKey is FXLMBHMILGHGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2Cl2O2S/c8-3-1-5-6(2-4(3)9)11-7(12)10-5/h1-2H.
What are the key properties of 5,6-dichloro-1,3-benzodioxole-2-thione?
5,6-dichloro-1,3-benzodioxole-2-thione has a molecular weight of 221.06 g/mol, XLogP of 4.06, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-1,3-benzodioxole-2-thione is sourced from PubChem (CID 154109938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).