1,1-dioxo-1lambda6,2-benzodithiol-3-one

C7H4O3S2 — CID 3009847

IUPAC1,1-dioxo-1lambda6,2-benzodithiol-3-one
SMILESO=C1SS(=O)(=O)c2ccccc21
InChIInChI=1S/C7H4O3S2/c8-7-5-3-1-2-4-6(5)12(9,10)11-7/h1-4H
InChIKeyJUDOLRSMWHVKGX-UHFFFAOYSA-N
MW200.24 g/mol
LogP1.26
Rot. Bonds

About 1,1-dioxo-1lambda6,2-benzodithiol-3-one

1,1-dioxo-1lambda6,2-benzodithiol-3-one (PubChem CID 3009847) has the molecular formula C7H4O3S2 and a molecular weight of 200.24 g/mol. Its IUPAC name is 1,1-dioxo-1lambda6,2-benzodithiol-3-one.

Molecular Properties

Compound Name1,1-dioxo-1lambda6,2-benzodithiol-3-one
PubChem CID3009847
Molecular FormulaC7H4O3S2
Molecular Weight200.24 g/mol
Exact Mass199.96
IUPAC Name1,1-dioxo-1lambda6,2-benzodithiol-3-one
SMILESO=C1SS(=O)(=O)c2ccccc21
InChIInChI=1S/C7H4O3S2/c8-7-5-3-1-2-4-6(5)12(9,10)11-7/h1-4H
InChIKeyJUDOLRSMWHVKGX-UHFFFAOYSA-N
XLogP1.26
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,1-dioxo-1lambda6,2-benzodithiol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Sodium o-formylbenzenesulfonate
CID 3794540
Benzo(b)thiophene-3(2H)-one 1,1-dioxide
CID 70780
2-Formylbenzenesulfonic acid
CID 7049
3H-1,2-Benzodithiol-3-one 1-oxide
CID 5466364
Benzodithiolone
CID 72707
o-Formylbenzenesulfonyl chloride
CID 30723
2-Formylbenzene-1-sulfonyl fluoride
CID 53698204
Sodium 2-formylbenzene-1-sulfonate--water (1/1/1)
CID 16211671
2-Acetylbenzenesulfonyl fluoride
CID 23617229
Phenylmethonylsulfonyl fluoride
CID 129821062
2-(Chlorosulfonyl)benzoyl chloride
CID 641343
Benzo-1,2-thiaselenol-3-one
CID 9942567

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-1lambda6,2-benzodithiol-3-one?
The IUPAC name of 1,1-dioxo-1lambda6,2-benzodithiol-3-one (CID 3009847) is 1,1-dioxo-1lambda6,2-benzodithiol-3-one.
What is the SMILES notation for 1,1-dioxo-1lambda6,2-benzodithiol-3-one?
The canonical SMILES for 1,1-dioxo-1lambda6,2-benzodithiol-3-one is O=C1SS(=O)(=O)c2ccccc21.
What is the InChIKey of 1,1-dioxo-1lambda6,2-benzodithiol-3-one?
The InChIKey is JUDOLRSMWHVKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4O3S2/c8-7-5-3-1-2-4-6(5)12(9,10)11-7/h1-4H.
What are the key properties of 1,1-dioxo-1lambda6,2-benzodithiol-3-one?
1,1-dioxo-1lambda6,2-benzodithiol-3-one has a molecular weight of 200.24 g/mol, XLogP of 1.26, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-1lambda6,2-benzodithiol-3-one is sourced from PubChem (CID 3009847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).