Ethanethiol, 2-(4-(decahydro-2-naphthyl)butyl)amino-, hydrogen sulfate (ester)

HCID 210293

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Basic information

CAS: 21209-19-8
Standard SMILES: O=S(O)(=S)OCCNCCCCC1CCC2CCCC[C@H]2C1
InChIKey: QQYDMJPKLDCHMD-GPANFISMSA-N
Molecular formula: C16H31NO3S2
Average molar mass: 349.6 g/mol
Monoisotopic mass: 349.17453585

Names & identifiers

Preferred name: Ethanethiol, 2-(4-(decahydro-2-naphthyl)butyl)amino-, hydrogen sulfate (ester)
IUPAC: 4-[(8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-N-(2-hydroxysulfonothioyloxyethyl)butan-1-amine
English name: 2-[4-(Decahydronaphthalen-2-yl)butyl]aminoethanethiol sulfate
Molecular formula: C16H31NO3S2
Molecular weight: 349.55

Names & synonyms

BRN 2990738S-2-((4-(Decahydro-2-naphthyl)butyl)amino)ethyl thiosulfate21209-19-82-((4-(Decahydro-2-naphthyl)butyl)amino)ethanethiol hydrogen sulfate (ester)Ethanethiol, 2-(4-(decahydro-2-naphthyl)butyl)amino-, hydrogen sulfate (ester)RefChem:340432o-[2-({4-[(8as)-decahydronaphthalen-2-yl]butyl}amino)ethyl] hydrogen sulfurothioateDTXSID10943570O-(2-{[4-(Decahydronaphthalen-2-yl)butyl]amino}ethyl) hydrogen sulfurothioate2-[4-(Decahydronaphthalen-2-yl)butyl]aminoethanethiol sulfateThiosulfuric acid (H2S2O3), S-[2-[[4-(decahydro-2-naphthalenyl)butyl]amino]ethyl] ester

Database identifiers

CAS: 21209-19-8
PubChem CID: 210293
DTXSID: DTXSID10943570

Properties

Computed structural properties

XLogP: 5.8
Topological polar surface area: 99 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 9
Heavy atoms: 22
Formal charge: 0
Complexity: 424

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