(13C)methanesulfinyl(13C)methane

• ChemBase ID: 135917
• Molecular Formular: C2H6OS
• Molecular Mass: 80.11874968
• Monoisotopic Mass: 80.02064549
• SMILES: [13CH3]S(=O)[13CH3]
• Canonical SMILES: [13CH3]S(=O)[13CH3]
• InChI: InChI=1S/C2H6OS/c1-4(2)3/h1-2H3/i1+1,2+1
• InChIKey: IAZDPXIOMUYVGZ-ZDOIIHCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^1^3C)methanesulfinyl(^1^3C)methane
• IUPAC Traditional name: (^1^3C)methanesulfinyl(^1^3C)methane
• Synonyms: Dimethyl-13C2, d6 sulfoxide; Dimethyl sulfoxide-13C2; 二甲基亚砜-13C2, d6; 二甲基亚砜-13C2

Database IDs

• CAS Number: 136321-15-8
• MDL Number: MFCD00083946; MFCD12546028
• PubChem SID: 24872087; 162230188
• PubChem CID: 12206145

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; 189 °C(lit.)
• Flash Point: 179.6 °F; 185 °F; 82 °C; 85 °C
• Density: 1.129 g/mL at 25 °C; 1.212 g/mL at 25 °C
• Refractive Index: n20/D 1.479(lit.)
• Mass Shift: M+2; M+8

Safety Information

• German water hazard class: 1

Product Information

• Isotopic Purity: 99 atom % 13C; 99 atom % D
• Mol. Weight: mol wt 80.10 by atom % calculation; mol wt 86.08 by atom % calculation
• Linear Formula: (13CH3)2SO
• Empirical Formula (Hill Notation): 13C2D6OS

DETAILS

Sigma Aldrich - 703133

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.

Sigma Aldrich - 485519

Packaging
1 g in ampule
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.