methyl 3-[(2-methoxy-2-oxoethyl)sulfanyl]propanoate

• ChemBase ID: 112265
• Molecular Formular: C7H12O4S
• Molecular Mass: 192.23278
• Monoisotopic Mass: 192.04562986
• SMILES: COC(=O)CCSCC(=O)OC
• Canonical SMILES: COC(=O)CSCCC(=O)OC
• InChI: InChI=1S/C7H12O4S/c1-10-6(8)3-4-12-5-7(9)11-2/h3-5H2,1-2H3
• InChIKey: XNDKLLFGXIEGKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(2-methoxy-2-oxoethyl)sulfanyl]propanoate
• IUPAC Traditional name: methyl 3-[(2-methoxy-2-oxoethyl)sulfanyl]propanoate
• Synonyms: DIMETHYL 3-THIADIPATE; methyl 3-[(2-methoxy-2-oxoethyl)sulfanyl]propanoate; Methyl 3-[(2-methoxy-2-oxoethyl)thio]propanoate; Methyl 3-[(2-methoxy-2-oxoethyl)thio]propionate; 3-[(2-甲氧基-2-氧乙基)硫代]丙酸甲酯

Database IDs

• CAS Number: 7400-45-5
• EC Number: 231-002-1
• MDL Number: MFCD00043633
• PubChem SID: 24880343; 162096915
• PubChem CID: 81891

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.29323512
• LogD (pH = 7.4): 0.29323512
• Log P: 0.29323512
• Molar Refractivity: 45.4953 cm^3
• Polarizability: 18.313496 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 141°C; 258-259 °C(lit.)
• Flash Point: 129.2 °F; 54 °C
• Refractive Index: n20/D 1.4750(lit.)
• Hydrophobicity(logP): 0.588

Safety Information

• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• Safety Statements: 16-24/25
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 95%
• Bulk Density: 1.154 g/mL
• Linear Formula: H3CO2CCH2SCH2CH2CO2CH3

DETAILS

MP Biomedicals - 05223215

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 567086

Packaging
1, 5 g in glass bottle