S-[[N-[(Carbethoxymethyl)amino]amidino]methyl] thiosulfate

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Basic information

CAS: 23521-07-5
Standard SMILES: CCOC(=O)CN/N=C(\N)CSS(=O)(=O)O
InChIKey: VSBXAQRHALVNDG-UHFFFAOYSA-N
Molecular formula: C6H13N3O5S2
Average molar mass: 271.3 g/mol
Monoisotopic mass: 271.02966287

Names & identifiers

Preferred name: S-[[N-[(Carbethoxymethyl)amino]amidino]methyl] thiosulfate
IUPAC: 2-[(2Z)-2-(1-amino-2-sulfosulfanylethylidene)hydrazinyl]-1-ethoxy-1-oxoethane

Names & synonyms

NSC14108523521-07-5DTXSID00946257S-[[N-[(Carbethoxymethyl)amino]amidino]methyl] thiosulfateVSBXAQRHALVNDG-UHFFFAOYSA-NNSC-141085Ethyl {2-[2-(sulfothio)ethanimidoyl]hydrazino}acetateEthyl {2-[2-(sulfosulfanyl)ethanimidoyl]hydrazinyl}acetateEthyl {2-[2-(sulfosulfanyl)ethanimidoyl]hydrazin-1-yl}acetate1-ethoxy-1-oxo-2-[2-(2-sulfosulfanylethanimidoyl)hydrazino]ethaneEthyl [2-(2-([hydroxy(dioxido)sulfanyl]sulfanyl)ethanimidoyl)hydrazino]acetate #

Database identifiers

CAS: 23521-07-5
PubChem CID: 9601733
DTXSID: DTXSID00946257

Properties

Computed structural properties

XLogP: -0.6
Topological polar surface area: 165 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 8
Rotatable bonds: 8
Heavy atoms: 16
Formal charge: 0
Complexity: 348

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Compound notes

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