bis(methylsulfanyl)methanone

• ChemBase ID: 140246
• Molecular Formular: C3H6OS2
• Molecular Mass: 122.20914
• Monoisotopic Mass: 121.98600681
• SMILES: CSC(=O)SC
• Canonical SMILES: CSC(=O)SC
• InChI: InChI=1S/C3H6OS2/c1-5-3(4)6-2/h1-2H3
• InChIKey: IUXMJLLWUTWQFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(methylsulfanyl)methanone
• IUPAC Traditional name: bis(methylsulfanyl)methanone
• Synonyms: Carbonodithioic acid S,S-dimethyl ester; S,S′-Dimethyl dithiocarbonate; 二硫代碳酸 S,S-二甲酯; S,S′-二硫代碳酸二甲酯

Database IDs

• CAS Number: 868-84-8
• MDL Number: MFCD00144163
• PubChem SID: 162234490; 24884463
• PubChem CID: 313474

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0510986
• LogD (pH = 7.4): 2.0510986
• Log P: 2.0510986
• Molar Refractivity: 31.6278 cm^3
• Polarizability: 12.549879 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.1705 g/mL at 25 °C
• Refractive Index: n20/D 1.5485

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C3H6S2O

DETAILS

Sigma Aldrich - 660191

Packaging
5, 25 g in glass bottle