(12C)methanesulfinyl(12C)methane

• ChemBase ID: 135292
• Molecular Formular: C2H6OS
• Molecular Mass: 78.11204
• Monoisotopic Mass: 78.01393581
• SMILES: [12CH3]S(=O)[12CH3]
• Canonical SMILES: [12CH3]S(=O)[12CH3]
• InChI: InChI=1S/C2H6OS/c1-4(2)3/h1-2H3/i1+0,2+0
• InChIKey: IAZDPXIOMUYVGZ-ZCWHFVSRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^1^2C)methanesulfinyl(^1^2C)methane
• IUPAC Traditional name: (^1^2C)methanesulfinyl(^1^2C)methane
• Synonyms: Dimethyl sulfoxide-12C2; 二甲基亚砜-12C2

Database IDs

• MDL Number: MFCD04113749
• PubChem SID: 162229567
• PubChem CID: 71309204

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -1.4078656
• LogD (pH = 7.4): -1.4078656
• Log P: -1.4078656
• Molar Refractivity: 20.7254 cm^3
• Polarizability: 8.039938 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 18.4 °C(lit.)
• Boiling Point: 189 °C(lit.)
• Mass Shift: depleted

Safety Information

• German water hazard class: 1

Product Information

• Isotopic Purity: 99.95 atom % 12C
• Description: 13C-depleted
• Mol. Weight: mol wt 78.13 by atom % calculation
• Linear Formula: (12CH3)2SO

DETAILS

Sigma Aldrich - 606987

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.