[(2-amino-1,3-benzothiazol-6-yl)sulfanyl]formonitrile

• ChemBase ID: 151528
• Molecular Formular: C8H5N3S2
• Molecular Mass: 207.2754
• Monoisotopic Mass: 206.99248918
• SMILES: c1cc2c(cc1SC#N)sc(n2)N
• Canonical SMILES: N#CSc1ccc2c(c1)sc(n2)N
• InChI: InChI=1S/C8H5N3S2/c9-4-12-5-1-2-6-7(3-5)13-8(10)11-6/h1-3H,(H2,10,11)
• InChIKey: FVNSRFMQXKMHTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-amino-1,3-benzothiazol-6-yl)sulfanyl]formonitrile
• IUPAC Traditional name: [(2-amino-1,3-benzothiazol-6-yl)sulfanyl]formonitrile
• Synonyms: 2-Amino-6-thiocyanatobenzothiazole; 2-Amino-6-thiocyanatobenzothiazole; 2-氨基-6-硫氰基苯并噻唑

Database IDs

• CAS Number: 7170-77-6
• EC Number: 230-524-7
• MDL Number: MFCD00043999
• PubChem SID: 24878738; 162245681
• PubChem CID: 81600

CALCULATED PROPERTIES

• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2449071
• LogD (pH = 7.4): 2.2659204
• Log P: 2.2661955
• Molar Refractivity: 55.1678 cm^3
• Polarizability: 21.496302 Å^3
• Acid pKa: 16.29961

PROPERTIES

Physical Property

• Melting Point: 194-197 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C8H5N3S2

DETAILS

Sigma Aldrich - 546887

Packaging
25 g in glass bottle