2-({2-[(carboxymethyl)sulfanyl]ethyl}sulfanyl)acetic acid

• ChemBase ID: 139182
• Molecular Formular: C6H10O4S2
• Molecular Mass: 210.2712
• Monoisotopic Mass: 210.0020508
• SMILES: C(CSCC(=O)O)SCC(=O)O
• Canonical SMILES: OC(=O)CSCCSCC(=O)O
• InChI: InChI=1S/C6H10O4S2/c7-5(8)3-11-1-2-12-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)
• InChIKey: CCQMORVULNZXIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[(carboxymethyl)sulfanyl]ethyl}sulfanyl)acetic acid
• IUPAC Traditional name: ({2-[(carboxymethyl)sulfanyl]ethyl}sulfanyl)acetic acid
• Synonyms: 2,2′-(Ethylenedithio)diacetic acid; 1,2-Bis(carboxymethylmercapto)ethane; 1,2-Ethanediylbis(thioacetic acid); 1,2-Bis(carboxymethylthio)ethane; (亚乙基二硫代)二乙酸; 1,2-双(羧甲硫基)-乙烷

Database IDs

• CAS Number: 7244-02-2
• MDL Number: MFCD00021771
• Beilstein Number: 1778542
• PubChem SID: 24869750; 162233430
• PubChem CID: 310815

CALCULATED PROPERTIES

• Acid pKa: 3.668002
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8584187
• LogD (pH = 7.4): -6.1481485
• Log P: 0.08956204
• Molar Refractivity: 48.6852 cm^3
• Polarizability: 19.089775 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107-110 °C; 110°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0%; 97%
• Empirical Formula (Hill Notation): C6H10O4S2

DETAILS

Sigma Aldrich - 46084

Packaging
10 g in poly bottle