1,4-dithiane

• ChemBase ID: 140262
• Molecular Formular: C4H8S2
• Molecular Mass: 120.23632
• Monoisotopic Mass: 120.00674226
• SMILES: C1CSCCS1
• Canonical SMILES: S1CCSCC1
• InChI: InChI=1S/C4H8S2/c1-2-6-4-3-5-1/h1-4H2
• InChIKey: LOZWAPSEEHRYPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dithiane
• IUPAC Traditional name: 1,4-dithiane
• Synonyms: 1,4-Dithiane; 1,4-二噻烷

Database IDs

• CAS Number: 505-29-3
• EC Number: 208-007-2
• MDL Number: MFCD00006658
• PubChem SID: 24901901; 24893649; 162234506
• PubChem CID: 10452
• FEMA ID: 3831
• Flavis Number: 15.066

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.0653675
• LogD (pH = 7.4): 1.0653675
• Log P: 1.0653675
• Molar Refractivity: 34.6582 cm^3
• Polarizability: 13.492414 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107-113 °C(lit.)
• Boiling Point: 200 °C(lit.)
• Organoleptic: fishy; alliaceous (onion, garlic)

Safety Information

• RTECS: JO5069000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97%; 97%
• Grade: NI
• Empirical Formula (Hill Notation): C4H8S2

DETAILS

Sigma Aldrich - D217700

Packaging
5 g in glass bottle

Sigma Aldrich - W383104

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
25 g in poly bottle