{[(1,3-benzothiazol-2-ylsulfanyl)methyl]sulfanyl}formonitrile

• ChemBase ID: 178701
• Molecular Formular: C9H6N2S3
• Molecular Mass: 238.35234
• Monoisotopic Mass: 237.9693112
• SMILES: c1ccc2c(c1)nc(s2)SCSC#N
• Canonical SMILES: N#CSCSc1nc2c(s1)cccc2
• InChI: InChI=1S/C9H6N2S3/c10-5-12-6-13-9-11-7-3-1-2-4-8(7)14-9/h1-4H,6H2
• InChIKey: TUBQDCKAWGHZPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(1,3-benzothiazol-2-ylsulfanyl)methyl]sulfanyl}formonitrile
• IUPAC Traditional name: {[(1,3-benzothiazol-2-ylsulfanyl)methyl]sulfanyl}formonitrile
• Synonyms: Thiocyanic Acid (2-Benzothiazolylthio)methyl Ester; 2-(Thiocyanatomethylthio)benzo[d]thiazole; 2-(Thiocyanomethylthio)benzothiazole; Afrotin CRO; Alentisan; Argent; Ascend; Benthiazole; Busan 1030; Busan 71; Delsan 30; Guzafan; Ichiban; KVK 733059; Nusan; Sancelant TMB; Superdavloxan; TCMTB; Tolcide 2230 (90%)

Database IDs

• CAS Number: 21564-17-0
• PubChem SID: 164234611
• PubChem CID: 30692

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6887412
• LogD (pH = 7.4): 3.688755
• Log P: 3.6887553
• Molar Refractivity: 62.5832 cm^3
• Polarizability: 25.32992 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Brown Oil

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - T535280

Antimicrobial agent used as a substitute for chlorophenols in industrial applications.

REFERENCES

• Martin, I.D., et al.: Arch. Environ. Contam. Toxicol., 24, 381 (1993)
• Reemtsma, T., et al.: Environ. Sci. Technol., 29, 478 (1993)