{[(cyanosulfanyl)methyl]sulfanyl}carbonitrile

• ChemBase ID: 138171
• Molecular Formular: C3H2N2S2
• Molecular Mass: 130.19138
• Monoisotopic Mass: 129.96594007
• SMILES: C(SC#N)SC#N
• Canonical SMILES: N#CSCSC#N
• InChI: InChI=1S/C3H2N2S2/c4-1-6-3-7-2-5/h3H2
• InChIKey: JWZXKXIUSSIAMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(cyanosulfanyl)methyl]sulfanyl}carbonitrile
• IUPAC Traditional name: methylene bisthiocyanate
• Synonyms: Dithiocyanatomethane; Nalfloc N 206; Proxel MB; Slimicide MC; V 709; WT 307B; Methylene Dithiocyanate; Thiocyanic Acid C,C'-Methylene Ester; Antiblu 3737; Antiblu 3738; Basiment 540; Bis(thiocyanato)methane; Busan 110; Dithiocyanomethane; Kilstain; MBT; Metasol T 10; Methylene Bis(thiocyanate); Methylene Thiocyanate; Methylenedirhodanide; NSC 40464; Nalco 5793; Nalco D 2303; Methylene dithiocyanate; 亚甲基二硫氰酸酯; 二硫氰基甲烷

Database IDs

• CAS Number: 6317-18-6
• EC Number: 228-652-3
• MDL Number: MFCD00001833
• PubChem SID: 162232429; 24846687
• PubChem CID: 22772

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1555784
• LogD (pH = 7.4): 1.1555784
• Log P: 1.1555784
• Molar Refractivity: 33.2205 cm^3
• Polarizability: 12.194699 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103-107°C; 104-106 °C(lit.)
• Flash Point: >110°C(230°F)

Safety Information

• RTECS: XL1560000
• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• UN Number: 2928; UN2928
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 25-26-34-43-50
• Safety Statements: 1/2-26-28-36/37/39-45-61; 26-28-36/37/39-45-61
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS09
• GHS Hazard statements: H301-H330-H317-H314-H400
• GHS Precautionary statements: P260-P301+P310-P303+P361+P353-P304+P340-P305+P351+P338-P320-P330-P405-P501A
• RID/ADR: UN 2928 6.1/PG 2

Product Information

• Purity: 97%; 98%
• Linear Formula: CH2(SCN)2

DETAILS

Toronto Research Chemicals - M304115

Methylene Dithiocyanate emulsion is used as bactericide.

REFERENCES

• Butler, E., et al.: Toxicol. Appl. Pharmacol., 93, 72 (1988)
• Dix, D., et al.: Toxicol. Sci., 95, 5 (1988)
• Abbott, B., et al.: Reprod. Toxicol., 27, 246 (1988)