3,5-dimethyl-1,3,5-thiadiazinane-2-thione

• ChemBase ID: 157875
• Molecular Formular: C5H10N2S2
• Molecular Mass: 162.2763
• Monoisotopic Mass: 162.02854033
• SMILES: CN1CN(C(=S)SC1)C
• Canonical SMILES: CN1CN(C)CSC1=S
• InChI: InChI=1S/C5H10N2S2/c1-6-3-7(2)5(8)9-4-6/h3-4H2,1-2H3
• InChIKey: QAYICIQNSGETAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-1,3,5-thiadiazinane-2-thione
• IUPAC Traditional name: thiazon
• Synonyms: 3,5-Dimethyltetrahydro-1,3,5-thiadiazine-2-thione; Thiadiazine; Dazomet; 3,5-二甲基-四氢-1,3,5-二氢噻二嗪-2-硫酮; 噻二嗪; 棉隆

Database IDs

• CAS Number: 533-74-4
• EC Number: 208-576-7
• MDL Number: MFCD00023809
• Beilstein Number: 116039
• PubChem SID: 162252011; 24898937; 24868897
• PubChem CID: 10788

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2679327
• LogD (pH = 7.4): 1.283233
• Log P: 1.2834316
• Molar Refractivity: 46.173 cm^3
• Polarizability: 18.41036 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 156 °C; 312.8 °F

Safety Information

• RTECS: XI2800000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-36-50/53
• Safety Statements: 15-22-24-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319-H410
• GHS Precautionary statements: P273-P305 + P351 + P338-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3
• Storage Temperature: 2-8°C

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 1000 mg
• Empirical Formula (Hill Notation): C5H10N2S2

DETAILS

Sigma Aldrich - 45419

Legal Information
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