1-oxo-1λ4,2-benzodithiol-3-one

C7H4O2S2 — CID 5466364

IUPAC1-oxo-1λ4,2-benzodithiol-3-one
SMILESO=C1SS(=O)c2ccccc21
InChIInChI=1S/C7H4O2S2/c8-7-5-3-1-2-4-6(5)11(9)10-7/h1-4H
InChIKeyRFKVIOFDUHRMTD-UHFFFAOYSA-N
MW184.24 g/mol
LogP1.60
Rot. Bonds

About 1-oxo-1λ4,2-benzodithiol-3-one

1-oxo-1λ4,2-benzodithiol-3-one (PubChem CID 5466364) has the molecular formula C7H4O2S2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 1-oxo-1λ4,2-benzodithiol-3-one.

Molecular Properties

Compound Name1-oxo-1λ4,2-benzodithiol-3-one
PubChem CID5466364
Molecular FormulaC7H4O2S2
Molecular Weight184.24 g/mol
Exact Mass183.97
IUPAC Name1-oxo-1λ4,2-benzodithiol-3-one
SMILESO=C1SS(=O)c2ccccc21
InChIInChI=1S/C7H4O2S2/c8-7-5-3-1-2-4-6(5)11(9)10-7/h1-4H
InChIKeyRFKVIOFDUHRMTD-UHFFFAOYSA-N
XLogP1.60
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-oxo-1λ4,2-benzodithiol-3-one?
The IUPAC name of 1-oxo-1λ4,2-benzodithiol-3-one (CID 5466364) is 1-oxo-1λ4,2-benzodithiol-3-one.
What is the SMILES notation for 1-oxo-1λ4,2-benzodithiol-3-one?
The canonical SMILES for 1-oxo-1λ4,2-benzodithiol-3-one is O=C1SS(=O)c2ccccc21.
What is the InChIKey of 1-oxo-1λ4,2-benzodithiol-3-one?
The InChIKey is RFKVIOFDUHRMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4O2S2/c8-7-5-3-1-2-4-6(5)11(9)10-7/h1-4H.
What are the key properties of 1-oxo-1λ4,2-benzodithiol-3-one?
1-oxo-1λ4,2-benzodithiol-3-one has a molecular weight of 184.24 g/mol, XLogP of 1.60, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-1λ4,2-benzodithiol-3-one is sourced from PubChem (CID 5466364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).