Guanidine, (2-(tetrahydro-1,4-thiazepin-4(5H)-yl)ethyl)-, S-oxide, sulfate

HCID 200825

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Basic information

CAS: 2779-59-1
Standard SMILES: NC(N)=NCCN1CCCS(=O)CC1.O=S(=O)(O)O
InChIKey: VEQBADLPGNAMEX-UHFFFAOYSA-N
Molecular formula: C8H20N4O5S2
Average molar mass: 316.4 g/mol
Monoisotopic mass: 316.0875121

Names & identifiers

Preferred name: Guanidine, (2-(tetrahydro-1,4-thiazepin-4(5H)-yl)ethyl)-, S-oxide, sulfate
IUPAC: 2-[2-(1-oxo-1,4-thiazepan-4-yl)ethyl]guanidine;sulfuric acid

Names & synonyms

Guanidine, (2-(hexahydro-1,4-thiazepin-4-yl)ethyl)-, S-oxide, sulfate2779-59-1(2-(Tetrahydro-1,4-thiazepin-4(5H)-yl)ethyl)guanidine S-oxide sulfateGuanidine, (2-(tetrahydro-1,4-thiazepin-4(5H)-yl)ethyl)-, S-oxide, sulfateRefChem:346732DTXSID00950475Sulfuric acid--N-[2-(1-oxo-1lambda~4~,4-thiazepan-4-yl)ethyl]guanidine (1/1)

Database identifiers

CAS: 2779-59-1
PubChem CID: 200825
DTXSID: DTXSID00950475

Properties

Computed structural properties

Topological polar surface area: 187 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 8
Rotatable bonds: 3
Heavy atoms: 19
Formal charge: 0
Complexity: 309

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