tris(methylsulfanyl)methane

• ChemBase ID: 149712
• Molecular Formular: C4H10S3
• Molecular Mass: 154.3172
• Monoisotopic Mass: 153.99446332
• SMILES: CSC(SC)SC
• Canonical SMILES: CSC(SC)SC
• InChI: InChI=1S/C4H10S3/c1-5-4(6-2)7-3/h4H,1-3H3
• InChIKey: YFMZQCCTZUJXEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(methylsulfanyl)methane
• IUPAC Traditional name: tris(methylsulfanyl)methane
• Synonyms: Trimethyl trithioorthoformate; Tris(methylthio)methane; 三(甲硫基)甲烷; 三(甲基硫代)甲烷

Database IDs

• CAS Number: 5418-86-0
• MDL Number: MFCD00009851
• Beilstein Number: 1733825
• PubChem SID: 162243874; 24855282; 24902085; 24889864
• PubChem CID: 138491

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.65119
• LogD (pH = 7.4): 3.65119
• Log P: 3.65119
• Molar Refractivity: 43.4315 cm^3
• Polarizability: 17.302948 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 °C(lit.)
• Boiling Point: 102 °C/15 mmHg(lit.); 225-227 °C(lit.)
• Flash Point: 186.8 °F; 86 °C
• Density: 1.16 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.577; n20/D 1.577(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• 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: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3

Product Information

• Purity: ≥96.0% (GC); ≥98%; 98%
• Grade: purum
• Linear Formula: (CH3S)3CH

DETAILS

Sigma Aldrich - W520012

Packaging
1 kg in glass bottle
1 sample in glass bottle
25, 100 g in glass bottle
5 kg in comp drum

Sigma Aldrich - 255068

General description
Carboxylic anion equivalent.
Packaging
5 g in glass bottle

Sigma Aldrich - 93375

Other Notes
Formyl anion equivalent1,2