D-Galactitol, 1-deoxy-1-((dithiocarboxy)(phenylmethyl)amino)-, monosodium salt

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Basic information

CAS: 130851-80-8
Standard SMILES: OCC(O)C(O)C(O)C(O)CN(Cc1ccccc1)C(=S)[S-].[Na+]
InChIKey: BKOVQKBWCURYNR-UHFFFAOYSA-M
Molecular formula: C14H20NNaO5S2
Average molar mass: 369.4 g/mol
Monoisotopic mass: 369.06805937

Names & identifiers

Preferred name: D-Galactitol, 1-deoxy-1-((dithiocarboxy)(phenylmethyl)amino)-, monosodium salt
IUPAC: sodium N-benzyl-N-(2,3,4,5,6-pentahydroxyhexyl)carbamodithioate

Names & synonyms

130851-80-8D-Galactitol, 1-deoxy-1-((dithiocarboxy)(phenylmethyl)amino)-, monosodium saltDTXSID90926942Sodium 1-[benzyl(carbodithioato)amino]-1-deoxyhexitol

Database identifiers

CAS: 130851-80-8
PubChem CID: 23664992
DTXSID: DTXSID90926942
Nikkaji: J490.517B

Properties

Computed structural properties

Topological polar surface area: 137 Å²
Hydrogen bond donors: 5
Hydrogen bond acceptors: 7
Rotatable bonds: 8
Heavy atoms: 23
Formal charge: 0
Complexity: 347

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Compound notes

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