CAS 27148-03-4

1,2-benzisothiazole-3(2H)-thione 1,1-dioxide

Description:

1,2-Benzisothiazole-3(2H)-thione 1,1-dioxide, with the CAS number 27148-03-4, is a heterocyclic compound characterized by its benzothiazole core structure. This compound features a thione functional group, which is a sulfur-containing moiety, and is further oxidized to form a sulfone, indicated by the "1,1-dioxide" designation. It typically appears as a solid at room temperature and is soluble in polar organic solvents. The presence of both sulfur and nitrogen in its structure contributes to its unique chemical reactivity and potential applications in various fields, including pharmaceuticals and agrochemicals. This compound may exhibit biological activity, making it of interest in medicinal chemistry for the development of new therapeutic agents. Additionally, its structural features allow for potential interactions with biological targets, which can be explored in drug design and development. Safety data should be consulted for handling and usage, as with all chemical substances.

Formula: C₇H₅NO₂S₂

InChI: InChI=1/C7H5NO2S2/c9-12(10)6-4-2-1-3-5(6)7(11)8-12/h1-4H,(H,8,11)

InChI key: BAVQVWLILLHJKA-UHFFFAOYSA-N

SMILES: c1ccc2c(c1)C(=NS2(=O)=O)S

Synonyms:

• 3-sulfanyl-1,2-benzothiazole-1,1-dione
• Benzo[d]isothiazole-3(2H)-thione 1,1-dioxide
• 1,2-benzisothiazole-3-thiol 1,1-dioxide
• Thiosaccharin
• 1,2-benzisothiazol-3-(2H)-thione-1,1-dioxide
• 1,2-Benzisothiazole-3(2H)-thione 1,1-dioxide ISO 9001：2015 REACH
• 1,2-Benzisothiazole-3(2H)-thione 1,1-dioxide

Benzo[d]isothiazole-3(2H)-thione 1,1-dioxide

CAS: 27148-03-4

Benzo[d]isothiazole-3(2H)-thione 1,1-dioxide

Formula: C₇H₅NO₂S₂

Purity: 95%

Molecular weight: 199.26

Ref: 54-OR1045229

1,2-Benzisothiazole-3(2H)-thione 1,1-dioxide

CAS: 27148-03-4

Formula: C₇H₅NO₂S₂

Purity: 95%

Color and Shape: Solid

Molecular weight: 199.2501

Ref: IN-DA00BHZJ

Benzo[d]isothiazole-3(2H)-thione 1,1-dioxide

CAS: 27148-03-4

Formula: C₇H₅NO₂S₂

Purity: 95.0%

Color and Shape: Solid, No data available.

Molecular weight: 199.24

Ref: 10-F446409

Benzo[d]isothiazole-3(2H)-thione 1,1-dioxide

CAS: 27148-03-4

Benzo[d]isothiazole-3(2H)-thione 1,1-dioxide is a molecule that crystallizes as the sodium salt. The crystal structure was determined by x-ray diffraction and found to be orthorhombic with space group Pna2 1 . The molecular geometry was studied using experimental studies and calculated from the diffraction data. It has been shown that benzo[d]isothiazole-3(2H)-thione 1,1-doxide can form hydrogen bonds with water molecules in the crystal lattice. There are two possible geometries for this molecule: one where the hydrogen atom is above the plane of the thione ring, and one where it is below.

Formula: C₇H₅NO₂S₂

Purity: Min. 95%

Molecular weight: 199.24 g/mol

Ref: 3D-CBA14803