methyl 3-[(3-methoxy-3-oxopropyl)sulfanyl]propanoate

• ChemBase ID: 138431
• Molecular Formular: C8H14O4S
• Molecular Mass: 206.25936
• Monoisotopic Mass: 206.06127993
• SMILES: COC(=O)CCSCCC(=O)OC
• Canonical SMILES: COC(=O)CCSCCC(=O)OC
• InChI: InChI=1S/C8H14O4S/c1-11-7(9)3-5-13-6-4-8(10)12-2/h3-6H2,1-2H3
• InChIKey: MYWWWNVEZBAKHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(3-methoxy-3-oxopropyl)sulfanyl]propanoate
• IUPAC Traditional name: methyl 3-[(3-methoxy-3-oxopropyl)sulfanyl]propanoate
• Synonyms: 3,3′-Thiodipropionic acid dimethyl ester; Dimethyl 3,3′-thiodipropionate; methyl 3-[(3-methoxy-3-oxopropyl)thio]propanoate; 二甲基 3,3'-硫代二丙酸酯; 3,3'-硫代二丙酸二甲酯

Database IDs

• CAS Number: 4131-74-2
• EC Number: 223-948-9
• MDL Number: MFCD00008465
• PubChem SID: 24893563; 162232687
• PubChem CID: 77781

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.73780376
• LogD (pH = 7.4): 0.73780376
• Log P: 0.73780376
• Molar Refractivity: 50.0963 cm^3
• Polarizability: 20.133633 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C
• Boiling Point: 148 °C/18 mmHg(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 1.198 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.475(lit.)
• Hydrophobicity(logP): 0.983

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 95%; 99%
• Linear Formula: S(CH2CH2CO2CH3)2