1,1-dioxo-1,2-benzothiazole-3-thione

C7H5NO2S2 — CID 3035171

IUPAC1,1-dioxo-1,2-benzothiazole-3-thione
SMILESO=S1(=O)NC(=S)c2ccccc21
InChIInChI=1S/C7H5NO2S2/c9-12(10)6-4-2-1-3-5(6)7(11)8-12/h1-4H,(H,8,11)
InChIKeyBAVQVWLILLHJKA-UHFFFAOYSA-N
MW199.26 g/mol
LogP0.65
Rot. Bonds

About 1,1-dioxo-1,2-benzothiazole-3-thione

1,1-dioxo-1,2-benzothiazole-3-thione (PubChem CID 3035171) has the molecular formula C7H5NO2S2 and a molecular weight of 199.26 g/mol. Its IUPAC name is 1,1-dioxo-1,2-benzothiazole-3-thione.

Molecular Properties

Compound Name1,1-dioxo-1,2-benzothiazole-3-thione
PubChem CID3035171
Molecular FormulaC7H5NO2S2
Molecular Weight199.26 g/mol
Exact Mass198.98
IUPAC Name1,1-dioxo-1,2-benzothiazole-3-thione
SMILESO=S1(=O)NC(=S)c2ccccc21
InChIInChI=1S/C7H5NO2S2/c9-12(10)6-4-2-1-3-5(6)7(11)8-12/h1-4H,(H,8,11)
InChIKeyBAVQVWLILLHJKA-UHFFFAOYSA-N
XLogP0.65
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.26
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,2-Benzoisothiazoline 1,1-dioxide
CID 13638
4-Sulfamoylthiobenzamide
CID 3003266
N-(benzenesulfonyl)benzenecarbothioamide
CID 766158
2,3-Dihydro-3,3-dimethyl-1,2-benzisothiazole 1,1-dioxide
CID 4447355
(R)-3-Methyl-2,3-dihydrobenzo[d]isothiazole 1,1-dioxide
CID 14891036
3-Sulfamoylbenzene-1-carbothioamide
CID 5151236
2-Methyl-1,2-benzisothiazole-3(2H)-thione 1,1-dioxide
CID 278768
(S)-3-Methyl-2,3-dihydrobenzo[d]isothiazole 1,1-dioxide
CID 11629704
3-Methyl-2,3-dihydro-1H-1lambda~6~,2-benzothiazole-1,1-dione
CID 12060921
1,2-Benzisothiazole, 3-butyl-2,3-dihydro-, 1,1-dioxide
CID 12110828
Merkaptobenzothiazolen
CID 13571081
2,3-Dihydrobenz[d]isothiazole
CID 21863969

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-1,2-benzothiazole-3-thione?
The IUPAC name of 1,1-dioxo-1,2-benzothiazole-3-thione (CID 3035171) is 1,1-dioxo-1,2-benzothiazole-3-thione.
What is the SMILES notation for 1,1-dioxo-1,2-benzothiazole-3-thione?
The canonical SMILES for 1,1-dioxo-1,2-benzothiazole-3-thione is O=S1(=O)NC(=S)c2ccccc21.
What is the InChIKey of 1,1-dioxo-1,2-benzothiazole-3-thione?
The InChIKey is BAVQVWLILLHJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO2S2/c9-12(10)6-4-2-1-3-5(6)7(11)8-12/h1-4H,(H,8,11).
What are the key properties of 1,1-dioxo-1,2-benzothiazole-3-thione?
1,1-dioxo-1,2-benzothiazole-3-thione has a molecular weight of 199.26 g/mol, XLogP of 0.65, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-1,2-benzothiazole-3-thione is sourced from PubChem (CID 3035171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).