Acetic acid, 2-(mercaptomethylthio)-, ethyl ester, S-ester with O-ethyl methylphosphonothioate

HCID 53116

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Basic information

CAS: 74789-25-6
Standard SMILES: CCOC(=O)CSCSP(C)(=O)OCC
InChIKey: RIQIJKWSXIKDOZ-UHFFFAOYSA-N
Molecular formula: C8H17O4PS2
Average molar mass: 272.3 g/mol
Monoisotopic mass: 272.03058836

Names & identifiers

Preferred name: Acetic acid, 2-(mercaptomethylthio)-, ethyl ester, S-ester with O-ethyl methylphosphonothioate
IUPAC: ethyl 2-[[ethoxy(methyl)phosphoryl]sulfanylmethylsulfanyl]acetate

Names & synonyms

74789-25-6Acetic acid, 2-(mercaptomethylthio)-, ethyl ester, S-ester with O-ethyl methylphosphonothioateRefChem:1075734Ethyl 2-(mercaptomethylthio)acetate S-ester with O-ethyl methylphosphonothioateDTXSID90996302Ethyl 4-methyl-4-oxo-3-oxa-5,7-dithia-4lambda~5~-phosphanonan-9-oate

Database identifiers

CAS: 74789-25-6
PubChem CID: 53116
DTXSID: DTXSID90996302

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 103 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 9
Heavy atoms: 15
Formal charge: 0
Complexity: 235

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