2-[(2-sulfanylethyl)sulfanyl]ethane-1-thiol

• ChemBase ID: 147565
• Molecular Formular: C4H10S3
• Molecular Mass: 154.3172
• Monoisotopic Mass: 153.99446332
• SMILES: C(CSCCS)S
• Canonical SMILES: SCCSCCS
• InChI: InChI=1S/C4H10S3/c5-1-3-7-4-2-6/h5-6H,1-4H2
• InChIKey: KSJBMDCFYZKAFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-sulfanylethyl)sulfanyl]ethane-1-thiol
• IUPAC Traditional name: 2-[(2-sulfanylethyl)sulfanyl]ethanethiol
• Synonyms: 2-Mercaptoethyl sulfide; Bis(2-mercaptoethyl) sulfide; 2,2′-Thiodiethanethiol; 2,2'-Thiodiethanethiol; 2-巯基乙基硫醚; 双巯乙基硫醚; 2,2′-硫代双(乙硫醇); 2,2'-硫代二乙烷硫醇

Database IDs

• CAS Number: 3570-55-6
• EC Number: 222-671-0
• MDL Number: MFCD00004893
• Beilstein Number: 1445994
• PubChem SID: 24896896; 162241753
• PubChem CID: 77117

CALCULATED PROPERTIES

• Acid pKa: 9.8102
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 1.5149088
• LogD (pH = 7.4): 1.5133628
• Log P: 1.5149285
• Molar Refractivity: 44.2479 cm^3
• Polarizability: 17.271873 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 135-136 °C/10 mmHg(lit.); 135-136°C/10mm
• Flash Point: 194 °F; 90 °C; 90°C(194°F)
• Density: 1.183; 1.183 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5961(lit.)

Safety Information

• European Hazard Symbols: X
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20-36/37/38
• Safety Statements: 9-23-26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H332-H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 2810 6.1/PG 3

Product Information

• Purity: 90%; 90+%
• Grade: technical grade
• Linear Formula: (HSCH2CH2)2S

DETAILS

Sigma Aldrich - M4007

Packaging
10, 50 g in glass bottle