5,10-dioxo-2H,3H,5H,5aH,6H,7H,8H,9H,9aH,10H-naphtho[2,3-b][1,4]dithiine-2,3-dicarbonitrile

• ChemBase ID: 158299
• Molecular Formular: C14H12N2O2S2
• Molecular Mass: 304.38728
• Monoisotopic Mass: 304.03401963
• SMILES: C1CCC2C(C1)C(=O)C1=C(C2=O)SC(C(S1)C#N)C#N
• Canonical SMILES: N#CC1SC2=C(SC1C#N)C(=O)C1C(C2=O)CCCC1
• InChI: InChI=1S/C14H12N2O2S2/c15-5-9-10(6-16)20-14-12(18)8-4-2-1-3-7(8)11(17)13(14)19-9/h7-10H,1-4H2
• InChIKey: GQCVEHRMAKGNMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,10-dioxo-2H,3H,5H,5aH,6H,7H,8H,9H,9aH,10H-naphtho[2,3-b][1,4]dithiine-2,3-dicarbonitrile
• IUPAC Traditional name: 5,10-dioxo-2H,3H,5aH,6H,7H,8H,9H,9aH-naphtho[2,3-b][1,4]dithiine-2,3-dicarbonitrile
• Synonyms: Dithianon; 二噻农

Database IDs

• CAS Number: 3347-22-6
• EC Number: 222-098-6
• MDL Number: MFCD00055492
• Beilstein Number: 1325563
• PubChem SID: 162252435; 24868943
• PubChem CID: 71312639

CALCULATED PROPERTIES

• Acid pKa: 16.973688
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6432451
• LogD (pH = 7.4): 1.6432451
• Log P: 1.6432451
• Molar Refractivity: 79.943 cm^3
• Polarizability: 30.146736 Å^3
• Polar Surface Area: 81.72 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: QL0700000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-50/53
• Safety Statements: 24-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C14H4N2O2S2

DETAILS

Sigma Aldrich - 45462

Legal Information
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