1,1'-Dimethyl 2,2'-thiobis(acetate)

HCID 85233

Notes Reactions

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Basic information

CAS: 16002-29-2
Standard SMILES: COC(=O)CSCC(=O)OC
InChIKey: ZQUQLLPRRJVUES-UHFFFAOYSA-N
Molecular formula: C6H10O4S
Average molar mass: 178.21 g/mol
Monoisotopic mass: 178.02997997

Names & identifiers

Preferred name: 1,1'-Dimethyl 2,2'-thiobis(acetate)
IUPAC: methyl 2-(2-methoxy-2-oxoethyl)sulfanylacetate
English name: Dimethyl Thiodiglycolate
Molecular formula: C6H10O4S
Molecular weight: 178.21

Names & synonyms

16002-29-2Dimethyl 2,2'-thiobisacetateZ5X8HGG4TJDTXSID101667871,1'-Dimethyl 2,2'-thiobis(acetate)1,1'-Dimethyl 2,2'-thiobis[acetate]RefChem:1051601DTXCID0089278240-135-4dimethyl 2,2'-thiodiacetatemethyl 2-(2-methoxy-2-oxoethyl)sulfanylacetateAcetic acid, 2,2'-thiobis-, 1,1'-dimethyl ester

Show more names

Thiodiglycolic-dimethylDimethyl thiodiglycolateDimethyl dithiodiacetateThiodiglycolic acid dimethylThiodiacetic acid dimethyl esterThiobis(acetic acid methyl) esterEDOT，dimethyl 2,2'-thiobisacetate

MFCD00234244Dimethyl 2,2/'-thiobisacetateAcetic acid, 2,2'-thiobis-, dimethyl esterdimethyl 2,2'-sulfanediyldiacetatemethyl 2-[(methoxycarbonyl)methylthio]acetateEINECS 240-135-4dimethyl thiodiacetateMETHYL 2-[(2-METHOXY-2-OXOETHYL)SULFANYL]ACETATE

Database identifiers

CAS: 16002-29-2
PubChem CID: 85233
DTXSID: DTXSID10166787
UNII: Z5X8HGG4TJ
EC Number: 240-135-4
Nikkaji: J47.352I

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 77.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 6
Heavy atoms: 11
Formal charge: 0
Complexity: 130

Physicochemical properties

Boiling point: 130 °C · 130 °C(Press: 15 Torr)
Density: 1.199 · 1.199±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Appearance: Colorless to light yellow Liquid
InChI: InChI=1S/C6H10O4S/c1-9-5(7)3-11-4-6(8)10-2/h3-4H2,1-2H3
InChIKey: ZQUQLLPRRJVUES-UHFFFAOYSA-N
SMILES: S(CC(OC)=O)CC(OC)=O
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314-H227
Precautionary statements: 501 · P501-P210-P264-P280-P370+P378-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P403+P235-P405

Safety & regulation

Safety data

Signal word: Danger
Symbol(GHS): GHS05
Hazard statements: H314-H227
Precautionary statements: P501-P210-P264-P280-P370+P378-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P403+P235-P405