Thiosulfuric acid (H2S2O3), S-(6-aminohexyl) ester

HCID 30753

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Basic information

CAS: 21679-18-5
Standard SMILES: NCCCCCCSS(=O)(=O)O
InChIKey: FVAITYGYNLHBDF-UHFFFAOYSA-N
Molecular formula: C6H15NO3S2
Average molar mass: 213.3 g/mol
Monoisotopic mass: 213.04933569

Names & identifiers

Preferred name: Thiosulfuric acid (H2S2O3), S-(6-aminohexyl) ester
IUPAC: 1-amino-6-sulfosulfanylhexane

Names & synonyms

21679-18-51-HEXANETHIOL, 6-AMINO-, HYDROGEN SULFATE (ester)DTXSID10176063RefChem:1100042DTXCID0098554Thiosulfuric acid (H2S2O3), S-(6-aminohexyl) esterBRN 1773493Thiosulfuric acid, 6-aminohexyl esterSCHEMBL14910790S-(6-Aminohexyl) hydrogen sulfurothioate4-04-00-01787 (Beilstein Handbook Reference)

Database identifiers

CAS: 21679-18-5
PubChem CID: 30753
DTXSID: DTXSID10176063

Properties

Computed structural properties

XLogP: -2.2
Topological polar surface area: 114 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 7
Heavy atoms: 12
Formal charge: 0
Complexity: 185

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