bis(methylsulfanyl)methanethione

• ChemBase ID: 145399
• Molecular Formular: C3H6S3
• Molecular Mass: 138.27474
• Monoisotopic Mass: 137.96316319
• SMILES: CSC(=S)SC
• Canonical SMILES: CSC(=S)SC
• InChI: InChI=1S/C3H6S3/c1-5-3(4)6-2/h1-2H3
• InChIKey: IQWMXKTYXNMSLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(methylsulfanyl)methanethione
• IUPAC Traditional name: dimethyl trithiocarbonate
• Synonyms: Dimethyl trithiocarbonate; 三硫代碳酸二甲酯

Database IDs

• CAS Number: 2314-48-9
• MDL Number: MFCD00040235
• PubChem SID: 162239605; 24864690
• PubChem CID: 16840

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.940968
• LogD (pH = 7.4): 2.940968
• Log P: 2.940968
• Molar Refractivity: 39.6187 cm^3
• Polarizability: 15.894709 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -3 °C(lit.)
• Boiling Point: 101-102 °C/12 mmHg(lit.)
• Flash Point: 206.6 °F; 97 °C
• Density: 1.254 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.675(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: (CH3S)2CS

DETAILS

Sigma Aldrich - 397180

Packaging
5, 25 mL in glass bottle