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

HCID 210294

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Basic information

CAS: 21209-21-2
Standard SMILES: O=S(=O)(O)SCCNCCCCC1CCC(C2CCCCC2)CC1
InChIKey: QZNYWWZOQIXNMX-UHFFFAOYSA-N
Molecular formula: C18H35NO3S2
Average molar mass: 377.6 g/mol
Monoisotopic mass: 377.20583598

Names & identifiers

Preferred name: Ethanethiol, 2-((4-(4-cyclohexylcyclohexyl)butyl)amino)-, hydrogen sulfate (ester)
IUPAC: 1-cyclohexyl-4-[4-(2-sulfosulfanylethylamino)butyl]cyclohexane
English name: 2-[[4-(4-Cyclohexylcyclohexyl)butyl]amino]ethanethiol sulfate
Molecular formula: C18H35NO3S2
Molecular weight: 377.61

Names & synonyms

BRN 299540921209-21-2S-2-((4-((4-Cyclohexyl)cyclohexyl)butyl)amino)ethyl thiosulfate2-((4-((4-Cyclohexyl)cyclohexyl)butyl)amino)ethanethiol hydrogen sulfate (ester)Ethanethiol, 2-((4-(4-cyclohexylcyclohexyl)butyl)amino)-, hydrogen sulfate (ester)RefChem:340293DTXSID70943571S-[2-({4-[[1,1'-Bi(cyclohexan)]-4-yl]butyl}amino)ethyl] hydrogen sulfurothioateS-[2-({4-[[1,1'-Bi(cyclohexane)]-4-yl]butyl}amino)ethyl] hydrogen sulfurothioate2-[[4-(4-Cyclohexylcyclohexyl)butyl]amino]ethanethiol sulfateThiosulfuric acid (H2S2O3), S-[2-[(4-[1,1'-bicyclohexyl]-4-ylbutyl)amino]ethyl] ester

Database identifiers

CAS: 21209-21-2
PubChem CID: 210294
DTXSID: DTXSID70943571
Nikkaji: J77.504E

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 100 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 10
Heavy atoms: 24
Formal charge: 0
Complexity: 422

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