Ethanethiol, 2-((4-(p-tolyloxy)butyl)amino)-, citrate

HCID 217537

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Basic information

CAS: 38920-66-0
Standard SMILES: Cc1ccc(OCCCCNCCS)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: XMGUMXUNITXHKU-UHFFFAOYSA-N
Molecular formula: C19H29NO8S
Average molar mass: 431.5 g/mol
Monoisotopic mass: 431.16138806

Names & identifiers

Preferred name: Ethanethiol, 2-((4-(p-tolyloxy)butyl)amino)-, citrate
IUPAC: 2-hydroxypropane-1,2,3-tricarboxylic acid;2-[4-(4-methylphenoxy)butylamino]ethanethiol

Names & synonyms

Ethanethiol, 2-((4-(p-tolyloxy)butyl)amino)-, citrate2-((4-(p-Tolyloxy)butyl)amino)ethanethiol citrate38920-66-0DTXSID30192200RefChem:340299DTXCID001146912-{[4-(4-methylphenoxy)butyl]amino}ethyl hydrosulfide 2-hydroxy-1,2,3-propanetricarboxylate2-Hydroxypropane-1,2,3-tricarboxylic acid--2-{[4-(4-methylphenoxy)butyl]amino}ethane-1-thiol (1/1)

Database identifiers

CAS: 38920-66-0
PubChem CID: 217537
DTXSID: DTXSID30192200

Properties

Computed structural properties

Topological polar surface area: 154 Å²
Hydrogen bond donors: 6
Hydrogen bond acceptors: 10
Rotatable bonds: 13
Heavy atoms: 29
Formal charge: 0
Complexity: 385

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